Návrh žádosti děkanovi Fakulty chemicko-inženýrské Vysoké školy chemicko-technologické v Praze
Podávám návrh na zahájení řízení ke jmenování profesorem Jméno:
Petr Slavíček
Rodné číslo: Bydliště: Pracoviště:
Ústav fyzikální chemie VŠCHT Praha
Pro obor:
Fyzikální chemie
Návrh písemně podpořili: 1.
Prof. Brigitte Pouilly, Univerzita v Lille
2.
Prof. Michal Otyepka, Univerzita Palackého, Olomouc
3.
Prof. Todd J. Martínez, Stanford University
4.
Prof. Hans Lischka, Texas Tech University Lubbock
Ke svému návrhu přikládám (podle § 74, odst. 2 zákona č. 111/1998 Sb., o vysokých školách a o změně a doplnění dalších zákonů) v písemné a elektronické formě: 1. Soubor v nerozebíratelné úpravě obsahující a) životopis, b) přehled pedagogické a odborné činnosti, včetně výsledků dosažených při výchově vědeckých pracovníků, c) přehled vědeckých a odborných prací, vynálezecké a realizační činnosti, odborně-společenské aktivity, mezinárodní spolupráce, domácích a zahraničních stáží a nejvýznamnějších tvůrčích aktivit, d) stručný pedagogický projekt. 2. Dále ke svému návrhu přikládám*: a) doklady o dosaženém vysokoškolském vzdělání a získaných příslušných titulech, b) doklady o získání akademicko-vědeckých titulů nebo vědeckých hodností, c) doklad o habilitačním řízení.
Datum:
Podpis:
*
Doklady se předkládají na děkanát fakulty k nahlédnutí v originále či jako úředně ověřené kopie a vracejí se zpět uchazeči. 1
Obsah 1.
Životopis .................................................................................................................................... 4 1.1. Vzdělání ............................................................................................................................. 4 1.2. Průběh praxe ...................................................................................................................... 4 2. Pedagogická činnost................................................................................................................... 5 2.1. Přehled ............................................................................................................................... 5 2.2. Vedení studentů ................................................................................................................. 5 2.3. Další aktivity spojené s pedagogickým působením ........................................................... 5 2.4. Inovační přínos pro pedagogickou práci ............................................................................ 7 2.5. Pedagogický projekt........................................................................................................... 8 3. Vědecká aktivita......................................................................................................................... 9 3.1. Přehled vědecko-výzkumných a inovačních aktivit .......................................................... 9 3.2. Vědecké práce v impaktovaných časopisech ................................................................... 10 3.3. Vědecké práce v neimpaktovaných časopisech s recenzním řízením .............................. 75 3.4. Kapitoly v monografiích, monografie.............................................................................. 75 3.5. Články v časopisech bez recenzního řízení, články ve sbornících .................................. 75 3.6. Osobně přednesené přednášky v zahraničí a na mezinárodních konferencích ................ 75 3.7. Osobně přednesené přednášky v ČR a na národních konferencích ................................. 78 3.8. Odpovědný řešitel zahraničních grantů ........................................................................... 78 3.9. Odpovědný řešitel domácích grantů ................................................................................ 78 3.10. Spoluřešitel zahraničních grantů ...................................................................................... 79 3.11. Spoluřešitel domácích grantů........................................................................................... 79 4. Technická a realizační činnost ................................................................................................. 80 4.1. Udělené evropské nebo mezinárodní patenty (EPO, WIPO), patenty USA a Japonska.. 80 4.2. Udělené české nebo jiné národní patenty, které jsou využívány na základě platné licenční smlouvy ........................................................................................................................... 80 4.3. Udělené české nebo jiné národní patenty, které jsou využívány jen vlastníkem patentu, nebo nejsou využívány .................................................................................................... 80 4.4. Autorství realizovaného komplexního technického díla s udaným společenským přínosem .......................................................................................................................... 80 4.5. Poloprovozy, ověřené technologie ................................................................................... 80 4.6. Užitné a průmyslové vzory, prototypy, funkční vzorky, software .................................. 80 4.7. Expertizní činnost ............................................................................................................ 80 5. Organizační a odborně-společenská činnost s oborem související .......................................... 81 5.1. Členství a funkce v mezinárodních a národních odborných společnostech .................... 81 5.2. Členství v odborných komisích a poradních orgánech .................................................... 81 5.3. Členství a funkce v redakčních radách odborných časopisů ........................................... 81 5.4. Členství a funkce v organizačních výborech konferencí ................................................. 81 5.5. Členství a funkce v oborových radách grantových agentur ............................................. 81 5.6. Ocenění výzkumné a vývojové práce .............................................................................. 81 6. Zahraniční spolupráce a pobyty v zahraničí ........................................................................... 82 7. Nejvýznamnější tvůrčí aktivity ................................................................................................ 83 2
7.1. 7.2. 7.3. 7.4. 7.5. 7.6. 7.7. 7.8. 7.9. 7.10.
Nový mechanismus přenosu energie a náboje po ionizaci rentgenovým zářením .......... 83 Solvatovaný elektron a nanokrystalizace ......................................................................... 83 Ionizace nukleových kyselin ............................................................................................ 84 Fotostabilita glycinu v meziplanetárním prostoru ........................................................... 84 Chemie a fotochemie helikálních sloučenin .................................................................... 85 Fotochemie atmosféry: nově navržený mechanismus uvolňování chlorových radikálů do stratosféry ........................................................................................................................ 85 Nová metoda výpočtu elektronových spekter solvatovaných systémů............................ 86 Vývoj efektivních metod pro popis fotodynamiky .......................................................... 86 Kvantová solvatace .......................................................................................................... 86 Redoxní a fotochemická stabilita nově identifikované sulfiliminové vazby ................... 87
3
1. Životopis Jméno:
Petr Slavíček
Rodné příjmení: Datum narození: Místo narození: Rodinný stav: Bydliště: 1.1.
Vzdělání
2009 2003-2005 1999-2003
1994-1999
1990-1994
1.2.
Průběh praxe
2010-nyní 2006-nyní 2006-2009 2004-2005 2003 2003
Obhajoba habilitační práce: Bringing Photodynamics to Condensed Phase: Methods and Applications na Vysoké škole chemicko-technologické Postdoktorandská pozice, Department of Chemistry, University of Illinois, Urbana Champaign, Prof. Todd Martínez Doktorské studium (obor fyzika molekulárních a biologických struktur) na Matematicko-fyzikální fakultě Univerzity Karlovy v Praze pod vedením Doc. Pavla Jungwirtha z ÚFCH JH AV ČR, dizertační práce: Structure and Dynamics of Chromophores in a Cryogenic Environment Studium chemie (ukončeno bakalářskou zkouškou 1997) a fyzikální chemie na Přírodovědecké fakultě Univerzity Karlovy v Praze, diplomové práce: Fotodisociace malých molekul v kryogenních klastrech vzácných plynů vypracované pod vedením Doc. Pavla Jungwirtha (ÚFCH JH AV ČR), Mgr. (promoce cum laude). Gymnázium Šternberk
Docent, Vysoká škola chemicko-technologická v Praze Vědecký pracovník ÚFCH JH AV ČR Odborný asistent, Vysoká škola chemicko-technologická v Praze Postdoktorandská pozice, Department of Chemistry, University of Illinois, UrbanaChampaign, Prof. Todd J. Martínez Vědecký pracovník ÚFCH JH AV ČR Středoškolský profesor (částečný úvazek), Gymnázium Buďánka
4
2. Pedagogická činnost 2.1.
Přehled
Předmět (typ studia- magisterské, bakalářské, doktorské)
Rozsah (hod/týden)
Počet semestrů
Druh (P, C, L)
Fyzikální chemie I
2
2
C
Fyzikální chemie II
2
2
C
Laboratoř z fyzikální chemie
8
6
L
Teoretická chemická kinetika
2/1
2
P/C
5
Chemická kinetika
2/1
7
P/C
45
Teoretická chemie
3/1
7
P/C
45
2x3**
2x6**
P
120
2
5
P
100
2/1
1
P/C
6
1
1
C
Fyzikální chemie A+B Počítačová chemie Kvantová mechanika pro chemiky: pokročilý kurz Úvod do chemie
Zkoušeno studentů*
*
Počty zkoušených studentů představují pouze hrubé odhady, není uváděn podíl na zkouškách ve formě testů či zkoušení studentů v laboratořích. ** Fyzikální chemie A+B představuje dvousemestrální kurz zakončený jedinou zkouškou.
2.2.
Vedení studentů
Obhájené bakalářské práce:
7+4 plánované na rok 2013
Obhájené diplomové práce:
5+3 odevzdané 2013
Obhájené doktorské dizertační práce:
Milan Ončák, Study of photochemical processes by the ab initio methods and ab initio molecular dynamics, obhájená 2013
Současné doktorské dizertační práce:
Lukáš Šištík, téma Fotochemické reakce v molekulových klastrech; Ondřej Svoboda, téma: Výpočetní chemie atmosféry. Dále se podílím jako školitel-konzultant na doktorské práci Tomáše Šolomka (MU Brno).
Studenti z mé laboratoře se pravidelně umisťují na čelných místech v rámci soutěží SVOČ, získávají Votočkovo stipendium a jsou oceňování i mimo VŠCHT (například diplomová práce Milana Ončáka byla oceněna Hlávkovou cenou, jeho práce dizertační pak Cenou ministra školství). 2.3.
Další aktivity spojené s pedagogickým působením
Členství ve zkušebních komisích bakalářského, magisterského a doktorandského studia, členství ve zkušební komisi pro studijní obor chemie. Oponentní činnost pro doktorské práce (MFF UK, MU Brno, UP Olomouc).
5
Vedení odborných prací SŠ studentů (Lukáš Severa: v roce 2006 úspěšně obhájená práce SOČ „ Kvantově-chemické výpočty vlastností některých azoniahelicenů“ (Cena učené společnosti, 2006, 2. místo na celostátní přehlídce SOČ). Autorství či spoluautorství publikací o chemii 1. Malijevská, A. Malijevský, J. P. Novák, P. Slavíček; Záhady, klíče, zajímavosti očima fyzikální chemie; VŠCHT: Praha, 2013. 2. P. Holzhauser, P. Slavíček; Klíč k chemii; Albatros: Praha, 2006. 3. Spoluautorství skript: J. Novák; a kol. Fyzikální chemie – magisterský kurz; VŠCHT: Praha, 2008. 4. P. Slavíček, E. Mrázková; Atmosféra Země – jak ji vidí fyzikální chemie (přípravný text pro chemickou olympiádu); IDM MŠMT ČR: Praha, 2002, ISBN 80-86033-86-4. 5. P. Slavíček; Termodynamika chemických reakcí (Studijní texty k úlohám chemické olympiády); IDM MŠMT ČR: Praha, 2000, ISBN 80-86033-53-8. 6. Překlad knihy P. Atkins; Physical Chemistry, kapitola 7. a 8.; VŠCHT: Praha, 2013. Popularizační články a veřejná vystoupení: 1. Umělé Slunce (ABC, 12. 3. 2004). 2. Půjčte vědcům playstation (ABC, 13. 8. 2004). 3. Horký život fyzika nízkých teplot (ABC, 13. 8. 2004). 4. Od fotbalu k atomu (ABC, 23. 11. 2004). 5. Chemik, vlastenec, válečný zločinec, emigrant (ABC, 16. 7. 2004). 6. Atomová bomba: 60 let poté (ABC, 28. 7. 2005). 7. Seriál chemických pokusů „Za tajemstvím molekul” (ABC, čísla 1-24 v ročníku 2004). 8. Studená fúze (Zázrak se nekonal) (ABC, červen 2006). 9. Teoretická chemie: jak daleko kulhá za experimentem (příspěvek do sborníku 20. letní školy pro středoškolské učitele chemie, fyziky a matematiky konané v roce 2006). 10. Ununbium a jeho chemie (Vesmír, 86, 616, 2007). 11. 39. ročník Mezinárodní chemické olympiády 15.-24. 7. 2007, Moskva, Rusko. Chemické listy, 2007, roč. 101, s. 825. (spolu s P. Holzhauserem). 12. Rozhovor v radiu ČRo-Leonardo o mezinárodní chemické olympiádě, červenece 2007. 13. Kdy je voda nejtěžší a kdy nejlehčí (Vesmír, duben, 2008). 14. Vzpomínka na da Vinciho české chemie. Chemické listy, 2008, roč. 102, str. 465. 15. Televizní vystoupení (série chemických pokusů spolu s P. Holzhauserem) dne 22. 11. 2008 v pořadu „Slavní slavným, předávání cen Česká hlava”. 16. Počítačovými hrami k občanské vědě (Vesmír, 88, 365, 2009). 17. Létající nanolaboratoře, kvantové tečky a pinzety na molekuly. Pohled fyzikálního chemika na proces proměn vtahů, tvaru a celé reality, přednáška v Centru současného umění DOX, Praha-Holešovice, 11. 6. 2009. 18. Jak fyzikální chemie změnila nanotechnologie a nanotechnologie fyzikální chemii experimentem (spolu s Milanem Ončákem, příspěvek do sborníku 23. letní školy pro 6
středoškolské učitele chemie, fyziky a matematiky konané v roce 2009, ISBN 978-807080-721-7). 19. Atomy a molekuly po 200 letech. Seminář středoškolských pedagogů, Západočeská univerzita, Plzeň, 10. 11. 2009. 20. Kratochvílné rozprávění o chemii a světle. Den otevřených dveří, VŠCHT, leden 2010. 21. Chemie a světlo. Seminář projektu POPUCH, červen 2010. 22. Atom a molekula: Jak to bylo, jak to je? Kurz fyziky pro SŠ učitele, Centrum AV ČR Nové Hrady, srpen 2010. 23. Mezinárodní rok chemie. Rozhovor v pořadu „Vstupte”, ČRo Leonardo, 15. 12. 2010. 24. Mentiony na VŠCHT. Natnamada, časopis VŠCHT, prosinec 2010. 25. Aceny: Molekuly pro nanoelektroniku s českými kořeny. Vesmír, leden 2011. 26. Chemie a světlo. Seminář k projektu POPUCH, leden 2011. 27. Nesprávné myšlenky v chemii. Seminář SŠ učitelů, Plzeň, prosinec 2012. 28. Noc v Nanopolis. Vystoupení na nové scéně Národního divadla, listopad a prosinec 2011. 29. Chemie, světlo a čas. P. Slavíček, M. Ončák, Sborník 25. Letní školy SŠ učitelů, VŠCHT Praha 2011, ISBN 978-80-7080-786-6. 30. Chemie, světlo a čas. P. Slavíček, 25. Letní škola SŠ učitelů, Praha, přednáška. 31. Výbušniny pohledem fyzikální chemie. Kurzy pro učitele „Otevřená věda III”, listopad 2012.
2.4.
Inovační přínos pro pedagogickou práci 1. Vytvoření předmětu „Teoretická chemie“. Po mém příchodu na VŠCHT jsem spolu s prof. Jiřím Kolafou vytvořil tento předmět volitelný pro studenty šestého semestru bakalářských oborů. Předmět v sobě spojuje oblast kvantové teorie molekul se statistickou termodynamikou a molekulárními simulacemi. Cílem je seznámit studenty nejrůznějších oborů se základy teoretických technik používaných pro modelování chemických systémů a pro pochopení teoretických základů spektroskopických technik. Nedílnou součástí předmětu jsou počítačové laboratoře z kvantové chemie a molekulových simulací. Ve spolupráci se svými doktorandy jsem vytvářel příručku počítačové chemie pro tento předmět (podpořeno grantem FRVŠ). Více, viz www stránka předmětu http://www.vscht.cz/fch/cz/vyuka/N403007.html. 2. Vytvoření předmětu „Počítačová chemie“. Tento předmět v rozsahu 2/0 byl součástí studijních plánů oboru Chemie. Od počátku je přednášen kolektivem pracovníků Petr Slavíček/Jiří Kolafa/Daniel Svozil/Pavel Chuchvalec. Cílem předmětu je poskytnout praktickou znalost počítačových metod v chemii. Více, viz www stránka předmětu http://www.vscht.cz/fch/cz/vyuka/N403017.html. 3. Vytvoření konceptu předmětu Chemická kinetika. Předmět jsem převzal v roce 2006 od doc. Lidmily Bartovské, přičemž jsem výrazným způsobem pozměnil jeho obsahové zaměření, jak u předsnášek , tak u cvičení. Součástí kurzu se staly počítačově orientované úlohy. Více, viz www stránka předmětu http://www.vscht.cz/fch/cz/vyuka/N403006.html. 4. Vytvoření přednášek Fyzikální chemie A a Fyzikální chemie B. Tyto předměty jsou plánovány jako dvousemestrální přednášky pro studijní obory Chemie. Rozsah přednášené látky je větší než u předmětů Fyzikální chemie I a Fyzikální chemie II, přičemž je důraz kladen na pochopení molekulární podstaty studovaných jevů. Předmět byl v roce 2012 modifikován v rámci projektu OPPA. 7
5. Vytvoření předmětu „Kvantová mechanika pro chemiky: pokročilý kurz“. Jde o předmět určený pro magisterské studenty a doktorandy, jehož smyslem je položit solidní základy kvantové mechaniky pro studenty, kteří se s kvantovou mechanikou budou setkávat na hlubší než uživatelské úrovni (teoretici, spektroskopici). 6. Spoluautorství projektu „Hodina moderní chemie“ zaměřená na popularizaci chemie na středních školách. Od roku 2006 jsme v rámci tohoto projektu absolovoval více než 60 přednášek na středních školách. Projekt nadále v modifikované formě pokračuje. 7. Odborný garant a člen rady projektu POPUCH (2010-2012). 8. Aktivní účast v organizaci chemické olympiády (autorství úloh fyzikálně-chemické části ChO 2000, 2002, 2004, 2008, autorství přípravných textů, recenze úloh, příprava studentů na Mezinárodní chemickou olympiádu, pedagogický doprovod na MChO 2002 Holandsko a 2007 Rusko, podíl na organizaci celostátních kol chemických olympiád). 9. Každoroční přednášky na Letním odborném soustředění Běstvina (www.bestvina.cz). Tato aktivita byla v roce 2012 oceněna Cenou učené společnosti. 10. Přednášky na Letní škole SŠ učitelů, na kurzech „Otevřená věda“, na seminářích SŠ učitelů v Plzni, na Kurzech fyziky pro SŠ učitele v Nových Hradech. 11. Tvorba učebních textů. Učební a didaktické texty jsem vytvářel již před příchodem na VŠCHT v roce 2006 a v této aktivitě pokračuji. Náleží sem spoluautorství skript “Fyzikální chemie – magisterský kurz“ (J. Novák; a kol. VŠCHT: Praha, 2008), spoluautorství knihy “Klíč k chemii“ (Albatros: Praha, 2006, spolu s Petrem Holzhauserem), spoluautorství knihy „Záhady, klíče a zajímavosti očima fyzikální chemie“ (hlavní autor I. Malijevská; VŠCHT: Praha, 2013), autorství či spoluautorství didaktických textů Chemické olympiády (“Termodynamika chemických reakcí“, IDM MŠMT ČR: Praha 2000, ISBN 80-86033-538 a „Atmosféra Země – jak ji vidí fyzikální chemie (přípravný text pro chemickou olympiádu)“, IDM MŠMT ČR: Praha, 2002, ISBN 80-86033-86-4, spolu s Evou Mrázkovou). 2.5.
Pedagogický projekt
Hlavní úkol, který mne očekává v následujícím období, bude souviset s implementací předmětů v rámci nové akreditace magisterského studia fyzikální chemie. Cílem změn ve studijních plánech bylo získat absolventa s univerzálním profilem, který bude kromě znalostí fyzikální chemie a moderních instrumentálních metod schopen také modelovat (nejen) chemické děje pomocí matematických technik. Jako garant či přednášející se budu podílet na předmětech: 1. Kvantová chemie. Předmět bude navazovat na předmět nyní přednášený Ing. Burešem. Bude určen nejen studentům fyzikální chemie, ale také studentům oboru Molekulární inženýrství a Analytické chemie. 2. Praktikum z kvantové chemie bude navazovat na kurz kvantové chemie se zaměřením na praktické použití. 3. Matematické metody pro fyzikální chemii. Jde o zcela nový předmět koncipovaný jako úvodní kurz magisterského studia poskytující studentovi přehled o základních technikách využívaných ve fyzikální chemii. U těchto předmětů bude třeba vytvořit jejich náplň a připravit si přednášky. Kromě toho plánuji pokračovat v pedagogických aktivitách zmíněných výše. Plánuji také pokračovat ve všech aktivitách směřovaných na práci se SŠ studenty. V roce 2012 jsem se stal metodikem projektu OPPA STEP, v rámci kterého koordinuji tvorbu elektronických materiálů pro SŠ studenty.
8
3. Vědecká aktivita 3.1.
Přehled vědecko-výzkumných a inovačních aktivit
Přehled publikačních aktivit, účasti na konferencích, grantových projektech, udělených patentech a technické realizační činnosti: Aktivita
Počet
Z toho ve světovém jazyce
SCI*
Suma IF
1.
Vědecké práce v impaktovaných časopisech
68
62
740
285,81
2.
Vědecké práce v neimpaktovaných časopisech s recenzním řízením
2
0
-
-
3.
Kapitoly v monografiích, monografie
2
2
-
-
4.
Články v časopisech bez recenzního řízení, články ve sbornících
2
2
-
-
CELKEM 1 – 4
74
66
740
285,81
*Science Citation Index – suma citací bez autocitací. Aktivita 5.
Počet
Osobně přednesené přednášky v zahraničí a na mezinárodních konferencích
42
6.
Spoluautorství ostatních přednášek a posterů na mezinárodních konferencích
10+ několik desítek prezentací studentů
7.
Osobně přednesené přednášky v ČR a na národních konferencích
8.
Spoluautorství ostatních přednášek a posterů na národních konferencích CELKEM 5 – 8
14 Nevím 68+prezenta ce studentů
9.
Odpovědný řešitel zahraničních grantů
2
10.
Odpovědný řešitel domácích grantů
6
11.
Spoluřešitel zahraničních grantů
0
12.
Spoluřešitel domácích grantů
4
CELKEM 9 – 12
12
13.
Udělené evropské nebo mezinárodní patenty (EPO, WIPO), patenty USA a Japonska
0
14.
Udělené české nebo jiné národní patenty, které jsou využívány na základě platné licenční smlouvy
0
9
15.
Udělené české nebo jiné národní patenty, které jsou využívány jen vlastníkem patentu, nebo nejsou využívány
0
16.
Autorství realizovaného komplexního technického díla s udaným společenským přínosem
0
17.
Poloprovozy, ověřené technologie
0
18.
Užitné a průmyslové vzory, prototypy, funkční vzorky, software
0
CELKEM 13 – 18
0
3.2.
Vědecké práce v impaktovaných časopisech
Uveden je seznam prací spolu s pracemi, které příslušné publikace citují dle WoS, s vyloučením autocitací. 1. On the Nature and Origin of a Reactive Molecular Species Formed in Liquid Water upon X-ray Irradiation S. Thürmer, M. Ončák, N. Ottosson, R. Seidel, U. Hergenhahn, S. E. Bradforth, P. Slavíček, B. Winter, Nature Chemistry, přijato k publikaci. IF 20,524, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 2. Nucleation of Mixed Nitric Acid–Water Ice Nanoparticles in Molecular Beams that Starts with a HNO3 Molecule. J. Lengyel, A. Pysanenko, J. Kočišek, V. Poterya, C. C. Pradzynski, T. Zeuch, P. Slavíček, M. Fárník, J. Phys. Chem. Lett. 3 (2012) 3096. IF 6,213, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 3. Transforming Anion Instability into Stability: Contrasting Photo-ionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water. E. Pluhařová, M. Ončák, R. Seidel, C. Schroeder, W. Schroeder, B. Winter, S. E. Bradforth, P. Jungwirth, P. Slavíček, J. Phys. Chem. B 116 (2012) 13254. 4. IF 3,696, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 5. A Fully Size-Resolved Perspective on the Crystallization of Water Clusters. C. Pradzynski, R. Forck, T. Zeuch, P. Slavíček, U. Buck, Science 337 (2012) 1529. IF 31,201, počet citací (počet citací s vyloučením autocitací): 5/5 Citováno v: Title: Heat capacities of mass selected deprotonated water clusters ; Author(s): Zamith, Sebastien; Labastie, Pierre; L'Hermite, Jean-Marc; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 3 Article Number: 034304 DOI: 10.1063/1.4774408 Published: JAN 21 2013 Title: Water ice nanoparticles: size and temperature effects on the mid-infrared spectrum ; Author(s): Medcraft, Chris; McNaughton, Don; Thompson, Chris D.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 15 Issue: 10 Pages: 36303639 DOI: 10.1039/c3cp43974g Published: 2013 Title: Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces ; Author(s): Liu, Hanchao; Wang, Yimin; Bowman, Joel M.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 24 Pages: 3671-3676 DOI: 10.1021/jz3016777 Published: DEC 20 2012 Title: Nucleation of Mixed Nitric Acid-Water Ice Nanoparticles in Molecular Beams that Starts with a HNO3 Molecule ; Author(s): Lengyel, Jozef; Pysanenko, Andriy; Kocisek, 10
Jaroslav; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 21 Pages: 3096-3101 DOI: 10.1021/jz3013886 Published: NOV 1 2012 Title: Experiments with Size-Selected Clusters: From Condensation in Molecular Beams to Dust Particles in the Enceladus Plume ; Author(s): Buck, U.; Source: 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2 Book Series: AIP Conference Proceedings Volume: 1501 Pages: 21-29 DOI: 10.1063/1.4769463 Published: 2012 6. Chiral Dicationic [8]Circulenoid: Photochemical Origin of Circulene-Like Species and its Facile Thermal Conversion into Helicene Congener. L. Severa, M. Ončák, D. Koval, R. Pohl, D. Šaman, I. Císařová, P. E. Reyes-Gutierrez, P. Sázelova, V. Kašicka, F. Teplý, P. Slavíček, Angew. Chem. Int. Ed. 48 (2012) 11972. IF 13,455, počet citací (počet citací s vyloučením autocitací): 2/2 Citováno v: Title: Facile, Efficient, and Diastereoselective Synthesis of Heterohelicene-like Molecules ; Author(s): Lin, Wei; Dou, Guo-Lan; Hu, Ming-Hua; et al.; Source: ORGANIC LETTERS Volume: 15 Issue: 6 Pages: 1238-1241 DOI: 10.1021/ol400154j Published: MAR 15 2013 Title: Assembly of Helicene-Capped N,P,N,P,N-Helicands within CuI Helicates: Impacting Chiroptical Properties by Ligand-Ligand Charge Transfer ; Author(s): Vreshch, Volodimir; Moussa, Mehdi El Sayed; Nohra, Brigitte; et al.; Source: ANGEWANDTE CHEMIEINTERNATIONAL EDITION Volume: 52 Issue: 7 Pages: 1968-1972 DOI: 10.1002/anie.201207251 Published: 2013 7. Short Review on Acetylene Photochemistry in Clusters: Photofragment Caging and Reactivity. M. Fárník, V. Poterya, J. Kočíšek, J. Fedor. P. Slavíček, Mol. Phys. 110 (2012) 2817. IF 1,819, počet citací (počet citací s vyloučením autocitací): 1/1 Citováno v: Title: Ionization of large homogeneous and heterogeneous clusters generated in acetylene-Ar expansions: Cluster ion polymerization ; Author(s): Kocisek, J.; Lengyel, J.; Farnik, M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 12 Article Number: 124306 DOI: 10.1063/1.4796262 Published: MAR 28 2013 9. Fotodynamika vody vyvolaná ionizujícím zářením: molekulární pohled. D. Hollas, O. Svoboda, J. Chmela, P. Slavíček, Chem. Listy 106 (2012) 936. IF 0,52, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 10. Avogadrova konstanta: 201 let počítáni molekul. P. Slavíček, Chem. Listy 106 (2012) 1023. IF 0,529, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 11. Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters. V. Poterya, L. Šištík, P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 14 (2012) 8936. IF 3,573, počet citací (počet citací s vyloučením autocitací): 1/1 Citováno v: Title: General discussion ; Author(s): Gruebele; Bradforth; Neumark; et al.; Source: FARADAY DISCUSSIONS Volume: 157 Pages: 243-284 Published: 2012 13. Adiabatic Triplet State Tautomerization of p-Hydroxyacetophenone in Aqueous Solution. J. Phys. Chem A Klicova, L. Klíčová, P. Šebej, T. Šolomek, B. Hellrung, P. Slavíček; P. Klán, D. Heger, J. Wirz, J. Phys. Chem A 116 (2012) 2935. IF 2,946, počet citací (počet citací s vyloučením autocitací): 3/3 Citováno v: 11
Title: A Photo-Favorskii Ring Contraction Reaction: The Effect of Ring Size; Author(s): Kammath, Viju Balachandran; Solomek, Tomas; Ngoy, Bokolombe Pitchou; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 78 Issue: 5 Pages: 1718-1729 DOI: 10.1021/jo300850a Published: MAR 1 2013 Title: Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy; Author(s): Klan, Petr; Solomek, Tomas; Bochet, Christian G.; et al.; Source: CHEMICAL REVIEWS Volume: 113 Issue: 1 Pages: 119-191 DOI: 10.1021/cr300177k Published: JAN 2013 Title: 2-Hydroxyphenacyl ester: a new photoremovable protecting group; Author(s): Ngoy, Bokolombe Pitchou; Sebej, Peter; Solomek, Tomas; et al.; Source: PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES Volume: 11 Issue: 9 Pages: 1465-1475 DOI: 10.1039/c2pp25133g Published: 2012 14. Electron Transfer Triggers Fast Dimer/Monomer Switching of Pyridinium and Quinolinium Cations. F. Teplý, M. Čížková, P. Slavíček, V. Kolivoška, J. Tarábek, M. Hromadová, L. Pospíšil, J. Phys. Chem. C 116 (2012) 3779. IF 4,805, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 15. Size resolved infrared spectroscopy of Na(CH3OH)n (n=4-7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron. R. M. Forck, C. C. Pradzynski, S. Wolff, M. Ončák, P. Slavíček, T. Zeuch, Phys. Chem. Chem. Phys. 14 (2012) 3004. IF 3,573, počet citací (počet citací s vyloučením autocitací): 4/3 Citováno v: Title: Ionization of large homogeneous and heterogeneous clusters generated in acetylene-Ar expansions: Cluster ion polymerization; Author(s): Kocisek, J.; Lengyel, J.; Farnik, M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 12 Article Number: 124306 DOI: 10.1063/1.4796262 Published: MAR 28 2013 Title: A Fully Size-Resolved Perspective on the Crystallization of Water Clusters; Author(s): Pradzynski, Christoph C.; Forck, Richard M.; Zeuch, Thomas; et al.; Source: SCIENCE Volume: 337 Issue: 6101 Pages: 1529-1532 DOI: 10.1126/science.1225468 Published: SEP 21 2012 Title: Experiments with Size-Selected Clusters: From Condensation in Molecular Beams to Dust Particles in the Enceladus Plume; Author(s): Buck, U.; Source: 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2 Book Series: AIP Conference Proceedings Volume: 1501 Pages: 21-29 DOI: 10.1063/1.4769463 Published: 2012 Title: Structural diversity in sodium doped water trimers; Author(s): Forck, Richard M.; Dieterich, Johannes M.; Pradzynski, Christoph C.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 25 Pages: 9054-9057 DOI: 10.1039/c2cp41066d Published: 2012 16. Novel Covalent Bond in Proteins: Calculations on Model Systems Question the Bond Stability. M. Ončák, K. Berka, P. Slavíček, Chem.Phys.Chem. 12 (2011) 3449. IF 3,412, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v: 17. Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations. S. Knippenberg, P. Eisenbrandt, P, L. Šištík, P. Slavíček, A. Dreuw, Chem.Phys.Chem. 12 (2011) 3180. IF 3,412, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v:
12
18. Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization O. Svoboda, M. Ončák, P. Slavíček, J. Chem. Phys. 135 (2011) 154302. IF 3,333, počet citací (počet citací s vyloučením autocitací): 5/2 Citováno v: Title: A velocity map imaging photoelectron spectrometer for the study of ultrafine aerosols with a table-top VUV laser and Na-doping for particle sizing applied to dimethyl ether condensation ; Author(s): Yoder, Bruce L.; West, Adam H. C.; Schlaeppi, Bernhard; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 4 Article Number: 044202 DOI: 10.1063/1.4788620 Published: JAN 28 2013 Title: Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water ; Author(s): Pluharova, Eva; Oncak, Milan; Seidel, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 44 Pages: 13254-13264 DOI: 10.1021/jp306348b Published: NOV 8 2012 Title: Ab initio determination of the ionization potentials of water clusters (H2O)(n) (n=2-6) ; Author(s): Segarra-Marti, Javier; Merchan, Manuela; Roca-Sanjuan, Daniel; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 24 Article Number: 244306 DOI: 10.1063/1.4730301 Published: JUN 28 2012 Title: Photodynamics of Water Elicited by Ionizing Radiation: a Molecular View ; Author(s): Hollas, Daniel; Svoboda, Ondrej; Chmela, Jiri; et al.; Source: CHEMICKE LISTY Volume: 106 Issue: 10 Pages: 936-944 Published: 2012 19. Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption. O. Svoboda, M. Ončák, P. Slavíček, J. Chem. Phys., 135 (2011) 154301. IF 3,333, počet citací (počet citací s vyloučením autocitací): 4/3 Citováno v: Title: Insights into the ultraviolet spectrum of liquid water from model calculations: The different roles of donor and acceptor hydrogen bonds in water pentamers ; Author(s): do Couto, Paulo Cabral; Chipman, Daniel M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 18 Article Number: 184301 DOI: 10.1063/1.4764044 Published: NOV 14 2012 Title: Ab initio determination of the ionization potentials of water clusters (H2O)(n) (n=2-6) ; Author(s): Segarra-Marti, Javier; Merchan, Manuela; Roca-Sanjuan, Daniel; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 24 Article Number: 244306 DOI: 10.1063/1.4730301 Published: JUN 28 2012 Title: Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran ; Author(s): Crespo-Otero, Rachel; Barbatti, Mario; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 131 Issue: 6 Article Number: 1237 DOI: 10.1007/s00214-012-1237-4 Published: JUN 2012 Title: Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization ; Author(s): Svoboda, Ondrej; Oncak, Milan; Slavicek, Petr; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 15 Article Number: 154302 DOI: 10.1063/1.3649943 Published: OCT 21 2011 20. Photochemistry of Hydrogen Bonded Heterocycles Probed by Photodissociation experiments and ab initio methods. P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 26 (2011) 12123. IF 3,412, počet citací (počet citací s vyloučením autocitací): 5/4 Citováno v: Title: Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D-0 and a delocalized zero-point wavefunction ; Author(s): Mancini, John S.; Bowman, Joel M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 12 Article Number: 121102 DOI: 10.1063/1.4799231 Published: MAR 28 2013 13
Title: Nucleation of Mixed Nitric Acid-Water Ice Nanoparticles in Molecular Beams that Starts with a HNO3 Molecule ; Author(s): Lengyel, Jozef; Pysanenko, Andriy; Kocisek, Jaroslav; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 21 Pages: 3096-3101 DOI: 10.1021/jz3013886 Published: NOV 1 2012 Title: Photodynamics of Water Elicited by Ionizing Radiation: a Molecular View ; Author(s): Hollas, Daniel; Svoboda, Ondrej; Chmela, Jiri; et al.; Source: CHEMICKE LISTY Volume: 106 Issue: 10 Pages: 936-944 Published: 2012 Title: Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters ; Author(s): Poterya, Viktoriya; Sistik, Lukas; Slavicek, Petr; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 25 Pages: 8936-8944 DOI: 10.1039/c2cp40471k Published: 2012 21. Simulations of Photoemission and Equilibrium Redox Processes of Ionic Liquids: The Role of Ion Pairing and Long-range Polarization. L. Šištík, M. Ončák, P. Slavíček, Phys. Chem. Chem. Phys. 13 (2011).11998. IF 3,412, počet citací (počet citací s vyloučením autocitací): 3/2 Citováno v: Title: Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water ; Author(s): Pluharova, Eva; Oncak, Milan; Seidel, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 44 Pages: 13254-13264 DOI: 10.1021/jp306348b Published: NOV 8 2012 Title: The vapour of imidazolium-based ionic liquids: a mass spectrometry study ; Author(s): Deyko, A.; Lovelock, K. R. J.; Licence, P.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 37 Pages: 16841-16850 DOI: 10.1039/c1cp21821b Published: 2011 Title: Theoretical reconstruction and elementwise analysis of photoelectron spectra for imidazolium-based ionic liquids ; Author(s): Reinmoeller, Markus; Ulbrich, Angela; Ikari, Tomonori; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 43 Pages: 19526-19533 DOI: 10.1039/c1cp22152c Published: 2011 22. Flexible H2O2 in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations. S. Thürmer, R. Seidel, B. Winter, M. Ončák, P. Slavíček, J. Phys. Chem. A 115 (2011) 6239. IF 2,946, počet citací (počet citací s vyloučením autocitací): 4/0 Citováno v: 23. Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics and Comparison with Photodissociation Experiments. M. Ončák, P. Slavíček, M. Fárník, U. Buck, J. Phys. Chem. A 115 (2011) 6155. IF 2,946, počet citací (počet citací s vyloučením autocitací): 5/2 Citováno v: Title: Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D-0 and a delocalized zero-point wavefunction; Author(s): Mancini, John S.; Bowman, Joel M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 12 Article Number: 121102 DOI: 10.1063/1.4799231 Published: MAR 28 2013 Title: On the nature and signatures of the solvated electron in water; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 24. Ionization of Purine Tautomers in Nucleobases, Nucleosides, and Nucleotides: From the Gas Phase to the Aqueous Environment. E. Pluhařová, P. Jungwirth, S. E. Bradforth, P. Slavíček, J. Phys. Chem. B 115 (2011) 1294. IF 3,696, počet citací (počet citací s vyloučením autocitací): 11/7 Citováno v: 14
Title: Mechanism for Repair of Thymine Dimers by Photoexcitation of Proximal 8-Oxo-7,8dihydroguanine ; Author(s): Anusiewicz, Iwona; Swierszcz, Iwona; Skurski, Piotr; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 117 Issue: 6 Pages: 12401253 DOI: 10.1021/jp305561u Published: FEB 14 2013 Title: Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of HBonding and pi-Stacking on the Ionization Energy of Adenine in the AATT Tetramer ; Author(s): Bravaya, Ksenia B.; Epifanovsky, Evgeny; Krylov, Anna I.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 18 Pages: 2726-2732 DOI: 10.1021/jz3011139 Published: SEP 20 2012 Title: Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach ; Author(s): Kumar, Vipin; Kishor, Shyam; Ramaniah, Lavanya M.; Source: JOURNAL OF MOLECULAR MODELING Volume: 18 Issue: 8 Pages: 3969-3980 DOI: 10.1007/s00894-012-1391-6 Published: AUG 2012 Title: Crystallographic Signatures of N-6-Methoxyadenine Imino Tautomer-Silver Complexes ; Author(s): Khanna, Shruti; Verma, Sandeep; Source: CRYSTAL GROWTH & DESIGN Volume: 12 Issue: 6 Pages: 3025-3035 DOI: 10.1021/cg300231r Published: JUN 2012 Title: Atmospheric pressure photoionization mass spectrometry of guanine using tunable synchrotron VUV radiation ; Author(s): Allegrand, Julie; Touboul, David; Giuliani, Alexandre; et al.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 321 Pages: 14-18 DOI: 10.1016/j.ijms.2012.05.009 Published: MAY 15 2012 Title: Ion interaction with biomolecular systems and the effect of the environment ; Author(s): Domaracka, Alicja; Capron, Michael; Maclot, Sylvain; et al.; Source: 1ST NANO-IBCT CONFERENCE 2011 - RADIATION DAMAGE OF BIOMOLECULAR SYSTEMS: NANOSCALE INSIGHTS INTO ION BEAM CANCER THERAPY Book Series: Journal of Physics Conference Series Volume: 373 Article Number: 012005 DOI: 10.1088/17426596/373/1/012005 Published: 2012 25. Direct Observation of Triple Ions in Aqueous Solutions of Nickel(II) Sulfate: A Link Between the Gas Phase and Bulk Behavior. D. Schröder, L. Ducháčková, J. Tarábek, M. Karwowska, K. Fijalkowski, M. Ončák, P. Slavíček, J. Am. Chem. Soc. 133 (2011) 2444. IF 9,907, počet citací (počet citací s vyloučením autocitací): 12/12 Citováno v: Title: Complexation of malic acid with cadmium(II) probed by electrospray ionization mass spectrometry ; Author(s): Dytrtova, Jana Jaklova; Jakl, Michal; Schroeder, Detlef; Source: TALANTA Volume: 90 Pages: 63-68 DOI: 10.1016/j.talanta.2011.12.076 Published: FEB 15 2012 Title: Microhydrated cobalt-nitrate cations [Co(NO3)(H2O)(n)](+) (n=2, 3) studied by infrared spectroscopy in the gas phase ; Author(s): Shaffer, Christopher J.; Schroeder, Detlef; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 311 Pages: 17-23 DOI: 10.1016/j.ijms.2011.11.012 Published: FEB 1 2012 Title: Tetraalkylcuprates(III): Formation, Association, and Intrinsic Reactivity ; Author(s): Putau, Aliaksei; Brand, Harald; Koszinowski, Konrad; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 1 Pages: 613-622 DOI: 10.1021/ja209433j Published: JAN 11 2012 Title: Can Hindered Intramolecular Vibrational Energy Redistribution Lead to Non-Ergodic Behavior of Medium-Sized Ion Pairs? ; Author(s): Shaffer, Christopher J.; Revesz, Agnes; Schroeder, Detlef; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 51 Issue: 40 Pages: 10050-10053 DOI: 10.1002/anie.201203441 Published: 2012 Title: Ion clustering in electrospray mass spectrometry of brine and other electrolyte solutions ; Author(s): Schroeder, Detlef; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15
Volume: 14 Issue: 18 Pages: 6382-6390 DOI: 10.1039/c2cp40586e Published: 2012 Title: Stable prenucleation mineral clusters are liquid-like ionic polymers ; Author(s): Demichelis, Raffaella; Raiteri, Paolo; Gale, Julian D.; et al.; Source: NATURE COMMUNICATIONS Volume: 2 Article Number: 590 DOI: 10.1038/ncomms1604 Published: DEC 2011 Title: Anion Binding by Bambus[6]uril Probed in the Gas Phase and in Solution ; Author(s): Revesz, Agnes; Schroeder, Detlef; Svec, Jan; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 41 Pages: 11378-11386 DOI: 10.1021/jp205218k Published: OCT 20 2011 Title: On the Mechanism of the Copper-Mediated C-S Bond Formation in the Intramolecular Disproportionation of Imine Disulfides ; Author(s): Rokob, Tibor Andras; Rulisek, Lubomir; Srogl, Jiri; et al.; Source: INORGANIC CHEMISTRY Volume: 50 Issue: 20 Pages: 99689979 DOI: 10.1021/ic200442s Published: OCT 17 2011 Title: Association and Dissociation of Lithium Cyanocuprates in Ethereal Solvents ; Author(s): Putau, Aliaksei; Koszinowski, Konrad; Source: ORGANOMETALLICS Volume: 30 Issue: 17 Pages: 4771-4778 DOI: 10.1021/om200625z Published: SEP 12 2011 Title: Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase ; Author(s): Paterova, Jana; Heyda, Jan; Jungwirth, Pavel; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 25 Special Issue: SI Pages: 6813-6819 DOI: 10.1021/jp110463b Published: JUN 30 2011 Title: Clustering of palladium(II) chloride in acetonitrile solution investigated by electrospray mass spectrometry ; Author(s): Sadek, Vojtech; Schroeder, Detlef; Tsierkezos, Nikos G.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 304 Issue: 1 Pages: 9-14 DOI: 10.1016/j.ijms.2011.02.014 Published: JUN 15 2011 Title: ION-MOBILITY MASS SPECTROMETRY OF COMPLEXES OF NICKEL AND ACETONITRILE ; Author(s): Schroeder, Detlef; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 76 Issue: 5 Pages: 351369 DOI: 10.1135/cccc2011020 Published: 2011 26. Photochemistry of HI on argon and water nanoparticles: Hydronium radical generation. V. Poterya, J. Fedor, A. Pysanenko, O. Tkáč, J. Lengyel, M. Ončák, P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 13 (2011) 2250. IF 3,412, počet citací (počet citací s vyloučením autocitací): 9/5 Citováno v: Title: Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics ; Author(s): Marsalek, Ondrej; Uhlig, Frank; Vandevondele, Joost; et al.; Source: ACCOUNTS OF CHEMICAL RESEARCH Volume: 45 Issue: 1 Special Issue: SI Pages: 23-32 DOI: 10.1021/ar200062m Published: JAN 2012 Title: On the nature and signatures of the solvated electron in water ; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 Title: Cluster cross sections from pickup measurements: Are the established methods consistent? ; Author(s): Fedor, J.; Poterya, V.; Pysanenko, A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 10 Article Number: 104305 DOI: 10.1063/1.3633474 Published: SEP 14 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: From a localized H3O radical to a delocalized H3O+center dot center dot center dot e(16
) solvent-separated pair by sequential hydration ; Author(s): Uhlig, Frank; Marsalek, Ondrej; Jungwirth, Pavel; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 31 Pages: 14003-14009 DOI: 10.1039/c1cp20764d Published: 2011 28. Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl. M. Ončák, L. Šištík, P. Slavíček, J. Chem. Phys. 133 (2010) 174303. IF 3,333, počet citací (počet citací s vyloučením autocitací): 11/3 Citováno v: Title: Molecular dynamics investigations of chlorine peroxide dissociation on a neural network ab initio potential energy surface ; Author(s): Le, Anh T. H.; Vu, Nam H.; Dinh, Thach S.; et al.; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 131 Issue: 3 Article Number: 1158 DOI: 10.1007/s00214-012-1158-2 Published: MAR 2012 Title: Multiconfigurational study on the synchronous mechanisms of the ClO self-reaction leading to Cl or Cl-2 ; Author(s): Meng, Qingyong; Dong, Hua; Huang, Ming-Bao; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 131 Issue: 3 Article Number: 1194 DOI: 10.1007/s00214-012-1194-y Published: MAR 2012 Title: UV Photolysis of ClOOCl and the Ozone Hole ; Author(s): Lin, Jim J.; Chen, Andrew F.; Lee, Yuan T.; Source: CHEMISTRY-AN ASIAN JOURNAL Volume: 6 Issue: 7 Special Issue: SI Pages: 1664-1678 DOI: 10.1002/asia.201100151 Published: JUL 4 2011 29. Reversal of Hofmeister ordering for pairing of NH4+ vs alkylated ammonium cations with halide anions in water. J. Heyda, M. Lund, M. Ončák, P. Slavíček, P. Jungwirth, J. Phys. Chem. B 114 (2010) 10843. IF 3,696, počet citací (počet citací s vyloučením autocitací): 12/12 Citováno v: Title: Study of tetrabutylammonium bromide in aqueous solution by neutron scattering ; Author(s): Bhowmik, D.; Malikova, N.; Teixeira, J.; et al.; Source: EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS Volume: 213 Issue: 1 Pages: 303-312 DOI: 10.1140/epjst/e2012-01678-y Published: NOV 2012 Title: Electrical Conductivity Studies of Tetraalkylammonium Bromides in Aqueous Solutions at Several Temperatures ; Author(s): Salamanca, Yina P.; Blanco, Luis H.; Buchner, Richard; et al.; Source: JOURNAL OF CHEMICAL AND ENGINEERING DATA Volume: 57 Issue: 8 Pages: 2203-2210 DOI: 10.1021/je101043c Published: AUG 2012 Title: Thermodynamic Modeling of Aqueous Ionic Liquid Solutions Using PC-SAFT Equation of State ; Author(s): Shahriari, Reza; Dehghani, Mohammad Reza; Behzadi, Bahman; Source: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Volume: 51 Issue: 30 Pages: 10274-10282 DOI: 10.1021/ie3012984 Published: AUG 1 2012 Title: Why continuum electrostatics theories cannot explain biological structure, polyelectrolytes or ionic strength effects in ion-protein interactions ; Author(s): Collins, Kim D.; Source: BIOPHYSICAL CHEMISTRY Volume: 167 Pages: 43-59 DOI: 10.1016/j.bpc.2012.04.002 Published: JUN 2012 Title: Revisiting the self-aggregation behavior of cetyltrimethylammonium bromide in aqueous sodium salt solution with varied anions ; Author(s): Naskar, Bappaditya; Dan, Abhijit; Ghosh, Soumen; et al.; Source: JOURNAL OF MOLECULAR LIQUIDS Volume: 170 Pages: 1-10 DOI: 10.1016/j.molliq.2012.03.020 Published: JUN 2012 Title: Hofmeister Phenomena: An Update on Ion Specificity in Biology ; Author(s): Lo Nostro, Pierandrea; Ninham, Barry W.; Source: CHEMICAL REVIEWS Volume: 112 Issue: 4 Pages: 2286-2322 DOI: 10.1021/cr200271j Published: APR 2012 Title: Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution ; Author(s): Tome, Luciana I. N.; Jorge, Miguel; Gomes, Jose R. B.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 6 Pages: 1831-1842 DOI: 10.1021/jp209625e Published: FEB 16 2012
17
Title: Sizeable Increase of Kinetic Isotope Effects and Tunnelling in Coupled Electron-Proton Transfers in Presence of the Quaternary Ions. PCET Processes and Hydrogen Tunnelling as a "Probe" for Structuring and Dynamical Phenomena in Water Solution ; Author(s): Brala, Cvijeta Jakobusic; Karkovic, Ana; Sajenko, Ivana; et al.; Source: ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS Volume: 226 Issue: 1 Pages: 29-46 DOI: 10.1524/zpch.2011.0150 Published: 2012 Title: Effects of Anions on Nanostructuring of Cationic Amphiphilic Peptides ; Author(s): Cao, Meiwen; Wang, Yuming; Ge, Xin; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 115 Issue: 41 Pages: 11862-11871 DOI: 10.1021/jp205987w Published: OCT 20 2011 Title: Effects of Hofmeister Anions on the Aggregation Behavior of PEO-PPO-PEO Triblock Copolymers ; Author(s): Deyerle, Branden A.; Zhang, Yanjie; Source: LANGMUIR Volume: 27 Issue: 15 Pages: 9203-9210 DOI: 10.1021/la201463g Published: AUG 2 2011 Title: Specific Ion Effects on Adsorption at the Solid/Electrolyte Interface: A Probe into the Concentration Limit ; Author(s): Borah, Jayanta M.; Mahiuddin, Sekh; Sarma, Namrata; et al.; Source: LANGMUIR Volume: 27 Issue: 14 Pages: 8710-8717 DOI: 10.1021/la2006277 Published: JUL 19 2011 Title: Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size ; Author(s): Parsons, Drew F.; Bostroem, Mathias; Lo Nostro, Pierandrea; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 27 Pages: 1235212367 DOI: 10.1039/c1cp20538b Published: 2011 30. Ab initio floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI): An efficient approximation to CASSCF. P. Slavíček, T. J. Martínez, J. Chem. Phys. 132 (2010) 234102. IF 3,333, počet citací (počet citací s vyloučením autocitací): 6/6 Citováno v: Title: Interpolated Mechanics-Molecular Mechanics Study of Internal Rotation Dynamics of the Chromophore Unit in Blue Fluorescent Protein and Its Variants ; Author(s): Park, Jae Woo; Rhee, Young Min; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 36 Pages: 11137-11147 DOI: 10.1021/jp306257t Published: SEP 13 2012 Title: Progress and Challenges in the Calculation of Electronic Excited States ; Author(s): Gonzalez, Leticia; Escudero, Daniel; Serrano-Andres, Luis; Source: CHEMPHYSCHEM Volume: 13 Issue: 1 Pages: 28-51 DOI: 10.1002/cphc.201100200 Published: JAN 16 2012 Title: Electronically excited states and photodynamics: a continuing challenge ; Author(s): Plasser, Felix; Barbatti, Mario; Aquino, Adelia J. A.; et al.; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 131 Issue: 1 Article Number: 1073 DOI: 10.1007/s00214-011-1073-y Published: JAN 2012 Title: Quantum Chemistry Studies of Electronically Excited Nitrobenzene, TNA, and TNT ; Author(s): Quenneville, Jason; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 44 Pages: 12286-12297 DOI: 10.1021/jp204104j Published: NOV 10 2011 Title: Gradients for Configuration Interaction Energies with Spin-Orbit Coupling in a Semiempirical Framework ; Author(s): Granucci, Giovanni; Persico, Maurizio; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 32 Issue: 12 Pages: 26902696 DOI: 10.1002/jcc.21850 Published: SEP 2011 Title: Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach ; Author(s): Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Freed, Karl F.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 16 Pages: 7514-7523 DOI: 10.1039/c0cp02106g Published: 2011
18
31. Observation of two classes of isomers of hydrated electrons in sodium-water clusters.R. M. Forck, I. Dauster, Y. Schieweck, T. Yeuch, U. Buck. M. Ončák, P. Slavíček, J. Chem. Phys. 132 (2010) 221102. IF 3,333, počet citací (počet citací s vyloučením autocitací): 15/10 Citováno v: Title: Dynamics of Solvated Electrons in Clusters ; Author(s): Young, Ryan M.; Neumark, Daniel M.; Source: CHEMICAL REVIEWS Volume: 112 Issue: 11 Pages: 5553-5577 DOI: 10.1021/cr300042h Published: NOV 2012 Title: The solvation of two electrons in the gaseous clusters of Na-(NH3)(n) and Li-(NH3)(n) ; Author(s): Zhang, Han; Liu, Zhi-Feng; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 12 Article Number: 124314 DOI: 10.1063/1.3697968 Published: MAR 28 2012 Title: Reactions of Solvated Electrons Initiated by Sodium Atom Ionization at the VacuumLiquid Interface ; Author(s): Alexander, William A.; Wiens, Justin P.; Minton, Timothy K.; et al.; Source: SCIENCE Volume: 335 Issue: 6072 Pages: 1072-1075 DOI: 10.1126/science.1215956 Published: MAR 2 2012 Title: Structural diversity in sodium doped water trimers ; Author(s): Forck, Richard M.; Dieterich, Johannes M.; Pradzynski, Christoph C.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 25 Pages: 9054-9057 DOI: 10.1039/c2cp41066d Published: 2012 Title: Photoionization and ab initio study of Ba(H2O)(n) ( n=1-4) clustersw ; Author(s): Cabanillas-Vidosa, Ivan; Rossa, Maximiliano; Pino, Gustavo A.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 12 Pages: 4276-4286 DOI: 10.1039/c2cp23510b Published: 2012 Title: Size resolved infrared spectroscopy of Na(CH3OH)(n) (n=4-7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron ; Author(s): Forck, Richard M.; Pradzynski, Christoph C.; Wolff, Sabine; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 9 Pages: 3004-3016 DOI: 10.1039/c2cp23301k Published: 2012 Title: On the nature and signatures of the solvated electron in water ; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 Title: The identification of a solvated electron pair in the gaseous clusters of Na-(H2O)(n) and Li-(H2O)(n) ; Author(s): Zhang, Han; Liu, Zhi-Feng; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 6 Article Number: 064309 DOI: 10.1063/1.3622562 Published: AUG 14 2011 Title: Solvation Structure and Stability of [(CH3)(2)NH](m)(NH3)(n)-H Hypervalent Clusters: Ionization Potentials and Switching of Hydrogen-Atom Localized Site ; Author(s): Yamada, Yuji; Ishikawa, Haruki; Fuke, Kiyokazu; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 30 Pages: 8380-8391 DOI: 10.1021/jp204331q Published: AUG 4 2011 Title: Dielectron Attachment and Hydrogen Evolution Reaction in Water Clusters ; Author(s): Barnett, Robert N.; Giniger, Rina; Cheshnovsky, Ori; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 25 Special Issue: SI Pages: 7378-7391 DOI: 10.1021/jp201560n Published: JUN 30 2011 32. Resolution of configurationally stable [5]helquat. Enantiocomposition analysis of a helicene congener by capillary electrophoresis. L. Severa, D. Koval, P. Novotná, M. Ončák, P. Sázelová, D. Šaman, P. Slavíček, M. Urbanová, V. Kašička, F. Teplý, New. J. Chem. 34 (2010) 1063. IF 2,605, počet citací (počet citací s vyloučením autocitací): 12/11 Citováno v: Title: Search for Conglomerate in Set of [7]Helquat Salts: Multigram Resolution of HeliceneViologen Hybrid by Preferential Crystallization ; Author(s): Vavra, Jan; Severa, Lukas; Cisarova, Ivana; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 78 Issue: 19
4 Pages: 1329-1342 DOI: 10.1021/jo301615k Published: FEB 15 2013 Title: Synthesis and fluorescence properties of DMCX+-a stable oxygen-bridged [4]helicenium dye ; Author(s): Sorensen, Thomas Just; Madsen, Anders O.; Laursen, Bo W.; Source: TETRAHEDRON LETTERS Volume: 54 Issue: 6 Pages: 587-590 DOI: 10.1016/j.tetlet.2012.11.092 Published: FEB 6 2013 Title: Helquat-Induced Chiroselective Aggregation of Au NPs ; Author(s): Balogh, Dora; Zhang, Zhanxia; Cecconello, Alessandro; et al.; Source: NANO LETTERS Volume: 12 Issue: 11 Pages: 5835-5839 DOI: 10.1021/nl303179s Published: NOV 2012 Title: Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication ; Author(s): Severa, Lukas; Jirasek, Michael; Svec, Pavel; et al.; Source: CHEMPLUSCHEM Volume: 77 Issue: 8 Special Issue: SI Pages: 624-635 DOI: 10.1002/cplu.201200009 Published: AUG 2012 Title: Helicenes: Synthesis and Applications ; Author(s): Shen, Yun; Chen, Chuan-Feng; Source: CHEMICAL REVIEWS Volume: 112 Issue: 3 Pages: 1463-1535 DOI: 10.1021/cr200087r Published: MAR 2012 Title: Preferential Crystallization of a Helicene-Viologen Hybrid - An Efficient Method to Resolve [5]Helquat Enantiomers on a 20 g Scale ; Author(s): Vavra, Jan; Severa, Lukas; Svec, Pavel; et al.; Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY Issue: 3 Pages: 489-499 DOI: 10.1002/ejoc.201101367 Published: JAN 2012 Title: Chiral analysis of helquats by capillary electrophoresis: Resolution of helical Nheteroaromatic dications using randomly sulfated cyclodextrins ; Author(s): Koval, Dusan; Severa, Lukas; Adriaenssens, Louis; et al.; Source: ELECTROPHORESIS Volume: 32 Issue: 19 Special Issue: SI Pages: 2683-2692 DOI: 10.1002/elps.201100173 Published: OCT 2011 Title: [6]Saddlequat: a [6]helquat captured on its racemization pathway ; Author(s): Adriaenssens, Louis; Severa, Lukas; Koval, Dusan; et al.; Source: CHEMICAL SCIENCE Volume: 2 Issue: 12 Pages: 2314-2320 DOI: 10.1039/c1sc00468a Published: 2011 Title: Helquats: Helicene-Viologen Hybrids as a Novel Object of Chemical Research ; Author(s): Teply, Filip; Source: CHEMICKE LISTY Volume: 105 Issue: 7 Pages: 506-513 Published: 2011 Title: ENANTIOSELECTIVE [2+2+2] CYCLOISOMERISATION OF ALKYNES IN THE SYNTHESIS OF HELICENES: THE SEARCH FOR EFFECTIVE CHIRAL LIGANDS ; Author(s): Stara, Irena G.; Andronova, Angelina; Kollarovic, Adrian; et al.; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 76 Issue: 12 Pages: 2005-2022 DOI: 10.1135/cccc2011177 Published: 2011 Title: Nitrogen heteroaromatic cations by [2+2+2] cycloaddition ; Author(s): Cizkova, Martina; Kolivoska, Viliam; Cisarova, Ivana; et al.; Source: ORGANIC & BIOMOLECULAR CHEMISTRY Volume: 9 Issue: 2 Pages: 450-462 DOI: 10.1039/c0ob00507j Published: 2011 33. Theoretical Study of Microhydration of Mono- and Dinuclear Uranium(IV) Species Derived from Solvolysis of Uranyl Nitrate in Water. M. Ončák, D. Schröder, P. Slavíček, J. Comp. Chem. 31 (2010) 2294. IF 4,583, počet citací (počet citací s vyloučením autocitací): 10/10 Citováno v: Title: Gas-Phase Uranyl, Neptunyl, and Plutonyl: Hydration and Oxidation Studied by Experiment and Theory ; Author(s): Rios, Daniel; Michelini, Maria C.; Lucena, Ana F.; et al.; Source: INORGANIC CHEMISTRY Volume: 51 Issue: 12 Pages: 6603-6614 DOI: 10.1021/ic3001625 Published: JUN 18 2012 Title: How Amidoximate Binds the Uranyl Cation ; Author(s): Vukovic, Sinisa; Watson, Lori A.; Kang, Sung Ok; et al.; Source: INORGANIC CHEMISTRY Volume: 51 Issue: 6 Pages: 3855-3859 DOI: 10.1021/ic300062s Published: MAR 19 2012 20
Title: Microhydrated cobalt-nitrate cations [Co(NO3)(H2O)(n)](+) (n=2, 3) studied by infrared spectroscopy in the gas phase ; Author(s): Shaffer, Christopher J.; Schroeder, Detlef; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 311 Pages: 17-23 DOI: 10.1016/j.ijms.2011.11.012 Published: FEB 1 2012 Title: Ion clustering in electrospray mass spectrometry of brine and other electrolyte solutions ; Author(s): Schroeder, Detlef; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 18 Pages: 6382-6390 DOI: 10.1039/c2cp40586e Published: 2012 Title: Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase ; Author(s): Paterova, Jana; Heyda, Jan; Jungwirth, Pavel; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 25 Special Issue: SI Pages: 6813-6819 DOI: 10.1021/jp110463b Published: JUN 30 2011 Title: Clustering of palladium(II) chloride in acetonitrile solution investigated by electrospray mass spectrometry ; Author(s): Sadek, Vojtech; Schroeder, Detlef; Tsierkezos, Nikos G.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 304 Issue: 1 Pages: 9-14 DOI: 10.1016/j.ijms.2011.02.014 Published: JUN 15 2011 Title: Comparative Study of Mono- and Dinuclear Complexes of Late 3d-Metal Chlorides with N,N-Dimethylformamide in the Gas phase ; Author(s): Duchackova, Lucie; Roithova, Jana; Milko, Petr; et al.; Source: INORGANIC CHEMISTRY Volume: 50 Issue: 3 Pages: 771-782 DOI: 10.1021/ic100759h Published: FEB 7 2011 Title: Applications and validations of the Minnesota density functionals ; Author(s): Zhao, Yan; Truhlar, Donald G.; Source: CHEMICAL PHYSICS LETTERS Volume: 502 Issue: 13 Pages: 1-13 DOI: 10.1016/j.cplett.2010.11.060 Published: JAN 18 2011 Title: ION-MOBILITY MASS SPECTROMETRY OF COMPLEXES OF NICKEL AND ACETONITRILE ; Author(s): Schroeder, Detlef; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 76 Issue: 5 Pages: 351369 DOI: 10.1135/cccc2011020 Published: 2011 Title: Reduction from copper(II) to copper(I) upon collisional activation of (pyridine)(2)CuCl+ ; Author(s): Revesz, Agnes; Milko, Petr; Zabka, Jan; et al.; Source: JOURNAL OF MASS SPECTROMETRY Volume: 45 Issue: 11 Pages: 1246-1252 DOI: 10.1002/jms.1793 Published: NOV 2010 34. Photostability and solvation: photodynamics of microsolvated zwitterionic glycine. M. Ončák, H. Lischka, P. Slavíček, Phys. Chem. Chem. Phys. 12 (2010) 4906. IF 3,412, počet citací (počet citací s vyloučením autocitací): 3/2 Citováno v: Title: QM/MM non-adiabatic decay dynamics of formamide in polar and non-polar solvents ; Author(s): Antol, Ivana; Eckert-Maksic, Mirjana; Vazdar, Mario; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 38 Pages: 13262-13272 DOI: 10.1039/c2cp41830d Published: 2012 Title: Comparison of Microhydration Methods: Protonated Glycine as a Working Example ; Author(s): Jacquemin, Denis; Michaux, Catherine; Perpete, Eric A.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 115 Issue: 13 Pages: 3604-3613 DOI: 10.1021/jp200139q Published: APR 7 2011 35. Návrh k opravě českého názvosloví chemického. P. Slavíček, J. Kotek, Chem. Listy 104 (2010) 286. IF 0,529, počet citací (počet citací s vyloučením autocitací): 1/0 Citováno v: Title: Avogadro Constant: 201 Years of Counting Molecules ; Author(s): Slavicek, Petr; Source: CHEMICKE LISTY Volume: 106 Issue: 11 Pages: 1023-1028 Published: 2012 36. Jak podvádět: správná laboratorní praxe. P. Slavíček, Chem. Listy, 104, 213 (2010). IF 0,529, počet citací (počet citací s vyloučením autocitací): 0/0 21
Citováno v: 37. Mass spectrometry of hydrogen bonded clusters of heterocyclic molecules: Electron ionization vs. Photoionization. V. Poterya, O. Tkáč, J. Fedor, M. Fárník, P. Slavíček, U. Buck, Int. J. Mass. Spec. 290 (2010) 85. IF 2,549, počet citací (počet citací s vyloučením autocitací): 5/5 Citováno v: Title: Photodissociation of pyrrole-ammonia clusters below 218 nm: Quenching of statistical decomposition pathways under clustering conditions ; Author(s): Rodriguez, J. D.; Gonzalez, M. G.; Rubio-Lago, L.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 9 Article Number: 094305 DOI: 10.1063/1.4749384 Published: SEP 7 2012 Title: Vacuum Ultraviolet Single Photon Ionization Time-of-Flight Mass Spectrometer ; Author(s): Tan Guo-Bin; Gao Wei; Huang Zheng-Xu; et al.; Source: CHINESE JOURNAL OF ANALYTICAL CHEMISTRY Volume: 39 Issue: 10 Pages: 1470-1475 DOI: 10.3724/SP.J.1096.2011.01470 Published: OCT 2011 Title: Effects of Charge Localization on the Orbital Energies of Bithiophene Clusters ; Author(s): Madison, Tamika A.; Hutchison, Geoffrey R.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115 Issue: 35 Pages: 17558-17563 DOI: 10.1021/jp2047085 Published: SEP 8 2011 Title: Asymmetrically substituted calix[4]pyrrole with chiral substituents ; Author(s): Stepanek, Petr; Simak, Ondrej; Novakova, Zdena; et al.; Source: ORGANIC & BIOMOLECULAR CHEMISTRY Volume: 9 Issue: 3 Pages: 682-683 DOI: 10.1039/c0ob00712a Published: 2011 Title: Dispersed Fluorescence Spectra of 1H-and 1D-Indazole ; Author(s): Nicken, Hauke; Temps, Friedrich; Jalviste, Erko; Source: ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIEINTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS Volume: 225 Issue: 11-12 Special Issue: SI Pages: 1457-1469 DOI: 10.1524/zpch.2011.0197 Published: 2011 38. Snowballs, quantum solvation and coordination: lead ions imide small helium droplets. P. Slavíček, M. Lewerenz, Phys. Chem. Chem. Phys. 12 (2010) 1152. IF 3,412, počet citací (počet citací s vyloučením autocitací): 6/6 Citováno v: Title: Exploring the importance of quantum effects in nucleation: The archetypical Ne-n case ; Author(s): Unn-Toc, Wesley; Halberstadt, Nadine; Meier, Christoph; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 1 Article Number: 014304 DOI: 10.1063/1.4730033 Published: JUL 7 2012 Title: Solvation of Na+, K+, and Their Dimers in Helium ; Author(s): An der Lan, Lukas; Bartl, Peter; Leidlmair, Christian; et al.; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 18 Issue: 14 Pages: 4411-4418 DOI: 10.1002/chem.201103432 Published: APR 2012 Title: Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions ; Author(s): Leidlmair, Christian; Wang, Yang; Bartl, Peter; et al.; Source: PHYSICAL REVIEW LETTERS Volume: 108 Issue: 6 Article Number: 076101 DOI: 10.1103/PhysRevLett.108.076101 Published: FEB 13 2012 Title: Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: Development and application to O-2@He-n ; Author(s): Mella, Massimo; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 11 Article Number: 114504 DOI: 10.1063/1.3639190 Published: SEP 21 2011 Title: Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag ; Author(s): Cargnoni, Fausto; Mella, Massimo; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 25 Special Issue: SI Pages: 7141-7152 DOI: 10.1021/jp112408d Published: JUN 30 2011
22
Title: Gas-phase ion chemistry of the noble gases: recent advances and future perspectives ; Author(s): Grandinetti, Felice; Source: EUROPEAN JOURNAL OF MASS SPECTROMETRY Volume: 17 Issue: 5 Pages: 423-463 DOI: 10.1255/ejms.1151 Published: 2011 39. Valence ionization of water clusters: From isolated molecules to bulk. S. Barth, M. Ončák, V. Ulrich, M. Mucke, T. Lischke, P. Slavíček, U. Hergenhahn, J. Phys. Chem. A 113 (2009) 13519. IF 2,946, počet citací (počet citací s vyloučením autocitací): 24/15 Citováno v: Title: Characterization of a Solvent-Separated Ion-Radical Pair in Cationized Water Networks: Infrared Photodissociation and Ar-Attachment Experiments for Water Cluster Radical Cations (H2O)(n)(+) (n=3-8) ; Author(s): Mizuse, Kenta; Fujii, Asuka; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 117 Issue: 5 Pages: 929-938 DOI: 10.1021/jp311909h Published: FEB 7 2013 Title: Solvation at nanoscale: Alkali-halides in water clusters ; Author(s): Partanen, Leena; Mikkela, Mikko-Heikki; Huttula, Marko; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 4 Article Number: 044301 DOI: 10.1063/1.4775586 Published: JAN 28 2013 Title: A velocity map imaging photoelectron spectrometer for the study of ultrafine aerosols with a table-top VUV laser and Na-doping for particle sizing applied to dimethyl ether condensation ; Author(s): Yoder, Bruce L.; West, Adam H. C.; Schlaeppi, Bernhard; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 4 Article Number: 044202 DOI: 10.1063/1.4788620 Published: JAN 28 2013 Title: Ab initio determination of the ionization potentials of water clusters (H2O)(n) (n=2-6) ; Author(s): Segarra-Marti, Javier; Merchan, Manuela; Roca-Sanjuan, Daniel; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 24 Article Number: 244306 DOI: 10.1063/1.4730301 Published: JUN 28 2012 Title: First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate ; Author(s): Ghosh, Debashree; Roy, Anirban; Seidel, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 24 Pages: 7269-7280 DOI: 10.1021/jp301925k Published: JUN 21 2012 Title: Ionization of Water Clusters Mediated by Exciton Energy Transfer from Argon Clusters ; Author(s): Golan, Amir; Ahmed, Musahid; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 4 Pages: 458-462 DOI: 10.1021/jz2016654 Published: FEB 16 2012 Title: Photoemission ambient pressure ionization (PAPI) with an ultraviolet light emitting diode and detection of organic compounds ; Author(s): Short, Luke C.; Ewing, Robert G.; Barinaga, Charles J.; Source: RAPID COMMUNICATIONS IN MASS SPECTROMETRY Volume: 25 Issue: 19 Pages: 2888-2896 DOI: 10.1002/rcm.5193 Published: OCT 15 2011 Title: Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk ; Author(s): Ghosh, Debashree; Isayev, Olexandr; Slipchenko, Lyudmila V.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 23 Pages: 60286038 DOI: 10.1021/jp110438c Published: JUN 16 2011 Title: Brominated Tyrosine and Polyelectrolyte Multilayer Analysis by Laser Desorption Vacuum Ultraviolet Postionization and Secondary Ion Mass Spectrometry ; Author(s): Blaze, Melvin M. T.; Takahashi, Lynelle K.; Zhou, Jia; et al.; Source: ANALYTICAL CHEMISTRY Volume: 83 Issue: 12 Pages: 4962-4969 DOI: 10.1021/ac200693h Published: JUN 15 2011 Title: Interatomic and intermolecular coulombic decay: The early years ; Author(s): Hergenhahn, U.; Source: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA Volume: 184 Issue: 3-6 Special Issue: SI Pages: 78-90 DOI: 23
10.1016/j.elspec.2010.12.020 Published: APR 2011 Title: Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet ; Author(s): Seidel, Robert; Thuermer, Stephan; Winter, Bernd; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 2 Issue: 6 Pages: 633-641 DOI: 10.1021/jz101636y Published: MAR 17 2011 Title: Structural trends of ionized water networks: Infrared spectroscopy of water cluster radical cations (H2O)(n)(+) (n=3-11) ; Author(s): Mizuse, Kenta; Kuo, Jer-Lai; Fujii, Asuka; Source: CHEMICAL SCIENCE Volume: 2 Issue: 5 Pages: 868-876 DOI: 10.1039/c0sc00604a Published: 2011 Title: Fragmentation Pathways of H+(H2O)(2) after Extreme Ultraviolet Photoionization ; Author(s): Lammich, L.; Domesle, C.; Jordon-Thaden, B.; et al.; Source: PHYSICAL REVIEW LETTERS Volume: 105 Issue: 25 Article Number: 253003 DOI: 10.1103/PhysRevLett.105.253003 Published: DEC 16 2010 Title: Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters ; Author(s): Forck, Richard M.; Dauster, Ingo; Schieweck, Yasmin; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 22 Article Number: 221102 DOI: 10.1063/1.3439393 Published: JUN 14 2010 Title: Spectroscopic signatures of proton transfer dynamics in the water dimer cation ; Author(s): Kamarchik, Eugene; Kostko, Oleg; Bowman, Joel M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 19 Article Number: 194311 DOI: 10.1063/1.3432198 Published: MAY 21 2010 Title: A hitherto unrecognized source of low-energy electrons in water ; Author(s): Mucke, Melanie; Braune, Markus; Barth, Silko; et al.; Source: NATURE PHYSICS Volume: 6 Issue: 2 Pages: 143-146 DOI: 10.1038/NPHYS1500 Published: FEB 2010 40. Photoinduced processes in hydrogen bonded system: Photodissociation of imidazole clusters. V. Poterya, V. Profant, M. Fárník, L. Šištík, P. Slavíček, U. Buck, J. Phys. Chem. A 113 (2009) 14583. IF 2,946, počet citací (počet citací s vyloučením autocitací): 10/6 Citováno v: Title: Photodissociation of pyrrole-ammonia clusters below 218 nm: Quenching of statistical decomposition pathways under clustering conditions ; Author(s): Rodriguez, J. D.; Gonzalez, M. G.; Rubio-Lago, L.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 9 Article Number: 094305 DOI: 10.1063/1.4749384 Published: SEP 7 2012 Title: Photolysis Cross-Section of Ozone Dimer ; Author(s): Chen, I-Cheng; Chen, Andrew F.; Huang, Wen-Tsung; et al.; Source: CHEMISTRY-AN ASIAN JOURNAL Volume: 6 Issue: 11 Pages: 2925-2930 DOI: 10.1002/asia.201100526 Published: NOV 4 2011 Title: Hole-Burning Spectra of m-Fluorophenol/Ammonia (1:3) Clusters and Their Excited State Hydrogen Transfer Dynamics ; Author(s): Tsuji, Norihiro; Ishiuchi, Shun-ichi; Jouvet, Christophe; et al.; Source: CHEMPHYSCHEM Volume: 12 Issue: 10 Special Issue: SI Pages: 1928-1934 DOI: 10.1002/cphc.201100102 Published: JUL 11 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Imidazole Trimer-Water Complexes in Superfluid Helium Nanodroplets: Water Stretching Modes ; Author(s): Ahn, Ahreum; Lee, Seung Jun; Lee, Seulki; et al.; Source: BULLETIN OF THE KOREAN CHEMICAL SOCIETY Volume: 32 Issue: 4 Pages: 1407-1410 DOI: 10.5012/bkcs.2011.32.4.1407 Published: APR 20 2011 Title: Infrared Spectroscopy of Imidazole Trimer in Helium Nanodroplets: Free NH Stretch Mode ; Author(s): Lee, Seulki; Lee, Seung Jun; Ahn, Ahreum; et al.; Source: BULLETIN OF THE KOREAN CHEMICAL SOCIETY Volume: 32 Issue: 3 Pages: 885-888 DOI: 24
10.5012/bkcs.2011.32.3.885 Published: MAR 20 2011 41. Can Electrospray Mass Spectrometry Quantitatively Probe Speciation? Hydrolysis of Uranyl Nitrate Studied by Gas-Phase Methods. D. Schröder, J. Roithová, N. Tsierkezos, M. Ončák, P. Slavíček, Inorg. Chem. 48 (2009) 6287. IF 4,601, počet citací (počet citací s vyloučením autocitací): 43/41 Citováno v: Title: Neighboring Effect in Fragmentation Pathways of Cage Guanylhydrazones in the Gas Phase ; Author(s): Sekutor, Marina; Glasovac, Zoran; Mlinaric-Majerski, Kata; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 117 Issue: 10 Pages: 2242-2252 DOI: 10.1021/jp311049f Published: MAR 14 2013 Title: Coordination and Bond Activation in Complexes of Regioisomeric Phenylpyridines with the Nickel(II) Chloride Cation in the Gas Phase ; Author(s): Tsybizova, Alexandra; Rulisek, Lubomir; Schroeder, Detlef; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 117 Issue: 6 Pages: 1171-1180 DOI: 10.1021/jp3052455 Published: FEB 14 2013 Title: Actinide Colloids and Particles of Environmental Concern ; Author(s): Walther, Clemens; Denecke, Melissa A.; Source: CHEMICAL REVIEWS Volume: 113 Issue: 2 Pages: 995-1015 DOI: 10.1021/cr300343c Published: FEB 2013 Title: The novel analysis of uranyl compounds by electrospray-ion mobility-mass spectrometry ; Author(s): Crawford, Christina L.; Fugate, Glenn A.; Cable-Dunlap, Paula R.; et al.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 333 Pages: 21-26 DOI: 10.1016/j.ijms.2012.08.004 Published: JAN 1 2013 Title: Deprotonation of p-Hydroxybenzoic Acid: Does Electrospray Ionization Sample Solution or Gas-Phase Structures? ; Author(s): Schroeder, Detlef; Budesinsky, Milos; Roithova, Jana; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 38 Pages: 15897-15905 DOI: 10.1021/ja3060589 Published: SEP 26 2012 Title: Applications of Electrospray Ionization Mass Spectrometry in Mechanistic Studies and Catalysis Research ; Author(s): Schroeder, Detlef; Source: ACCOUNTS OF CHEMICAL RESEARCH Volume: 45 Issue: 9 Pages: 1521-1532 DOI: 10.1021/ar3000426 Published: SEP 18 2012 Title: Gas-Phase Uranyl, Neptunyl, and Plutonyl: Hydration and Oxidation Studied by Experiment and Theory ; Author(s): Rios, Daniel; Michelini, Maria C.; Lucena, Ana F.; et al.; Source: INORGANIC CHEMISTRY Volume: 51 Issue: 12 Pages: 6603-6614 DOI: 10.1021/ic3001625 Published: JUN 18 2012 Title: Formation of Tebuconazole Complexes with Cadmium(II) Investigated by Electrospray Ionization Mass Spectrometry ; Author(s): Norkova, Renata; Dytrtova, Jana Jaklova; Jakl, Michal; et al.; Source: WATER AIR AND SOIL POLLUTION Volume: 223 Issue: 5 Pages: 2633-2640 DOI: 10.1007/s11270-011-1055-7 Published: JUN 2012 Title: Complexation of malic acid with cadmium(II) probed by electrospray ionization mass spectrometry ; Author(s): Dytrtova, Jana Jaklova; Jakl, Michal; Schroeder, Detlef; Source: TALANTA Volume: 90 Pages: 63-68 DOI: 10.1016/j.talanta.2011.12.076 Published: FEB 15 2012 Title: Microhydrated cobalt-nitrate cations [Co(NO3)(H2O)(n)](+) (n=2, 3) studied by infrared spectroscopy in the gas phase ; Author(s): Shaffer, Christopher J.; Schroeder, Detlef; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 311 Pages: 17-23 DOI: 10.1016/j.ijms.2011.11.012 Published: FEB 1 2012 Title: Tetraalkylcuprates(III): Formation, Association, and Intrinsic Reactivity ; Author(s): Putau, Aliaksei; Brand, Harald; Koszinowski, Konrad; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 1 Pages: 613-622 DOI: 10.1021/ja209433j Published: JAN 11 2012
25
Title: Ion clustering in electrospray mass spectrometry of brine and other electrolyte solutions ; Author(s): Schroeder, Detlef; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 18 Pages: 6382-6390 DOI: 10.1039/c2cp40586e Published: 2012 Title: Characterization of reaction intermediates by ion spectroscopy ; Author(s): Roithova, Jana; Source: CHEMICAL SOCIETY REVIEWS Volume: 41 Issue: 2 Pages: 547-559 DOI: 10.1039/c1cs15133a Published: 2012 Title: Characterization of Ce3+-tributyl phosphate coordination complexes produced by fused droplet electrospray ionization with a target capillary ; Author(s): Groenewold, G. S.; Gaumet, J. -J.; Source: JOURNAL OF MASS SPECTROMETRY Volume: 46 Issue: 12 Pages: 1273-1280 DOI: 10.1002/jms.2015 Published: DEC 2011 Title: Anion Binding by Bambus[6]uril Probed in the Gas Phase and in Solution ; Author(s): Revesz, Agnes; Schroeder, Detlef; Svec, Jan; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 41 Pages: 11378-11386 DOI: 10.1021/jp205218k Published: OCT 20 2011 Title: Separation and sweeping of metal ions with EDTA in CZE-ESI-MS ; Author(s): Quirino, Joselito P.; Haddad, Paul R.; Source: JOURNAL OF SEPARATION SCIENCE Volume: 34 Issue: 20 Special Issue: SI Pages: 2872-2878 DOI: 10.1002/jssc.201100290 Published: OCT 2011 Title: Association and Dissociation of Lithium Cyanocuprates in Ethereal Solvents ; Author(s): Putau, Aliaksei; Koszinowski, Konrad; Source: ORGANOMETALLICS Volume: 30 Issue: 17 Pages: 4771-4778 DOI: 10.1021/om200625z Published: SEP 12 2011 Title: Electrochemical and Spectrometric Detection of Low-Molecular-Weight Organic Acids and their Complexes with Metals ; Author(s): Dytrtova, Jana Jaklova; Jakl, Michal; Schroeder, Detlef; et al.; Source: CURRENT ORGANIC CHEMISTRY Volume: 15 Issue: 17 Pages: 2970-2982 Published: SEP 2011 Title: Observation of Binuclear Palladium Clusters upon ESI-MS Monitoring of the SuzukiMiyaura Cross-Coupling Catalyzed by a Dichloro-bis(aminophosphine) Complex of Palladium ; Author(s): Agrawal, Divya; Schroeder, Detlef; Frech, Christian M.; Source: ORGANOMETALLICS Volume: 30 Issue: 13 Pages: 3579-3587 DOI: 10.1021/om200274z Published: JUL 11 2011 Title: Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase ; Author(s): Paterova, Jana; Heyda, Jan; Jungwirth, Pavel; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 25 Special Issue: SI Pages: 6813-6819 DOI: 10.1021/jp110463b Published: JUN 30 2011 Title: Clustering of palladium(II) chloride in acetonitrile solution investigated by electrospray mass spectrometry ; Author(s): Sadek, Vojtech; Schroeder, Detlef; Tsierkezos, Nikos G.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 304 Issue: 1 Pages: 9-14 DOI: 10.1016/j.ijms.2011.02.014 Published: JUN 15 2011 Title: A new approach to study cadmium complexes with oxalic acid in soil solution ; Author(s): Jaklova Dytrtova, Jana; Jakl, Michal; Sestakova, Ivana; et al.; Source: ANALYTICA CHIMICA ACTA Volume: 693 Issue: 1-2 Pages: 100-105 DOI: 10.1016/j.aca.2011.03.028 Published: MAY 5 2011 Title: Increased Propensity of I-aq(-) for the Water Surface in Non-neutral Solutions: Implications for the Interfacial Behavior of H3Oaq+ and OHaq- ; Author(s): Ottosson, N.; Cwiklik, L.; Soderstrom, J.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 2 Issue: 9 Pages: 972-976 DOI: 10.1021/jz2003233 Published: MAY 5 2011 Title: THE USE OF MASS SPECTROMETRY TO STUDY AMYLOID-beta PEPTIDES ; Author(s): Grasso, Giuseppe; Source: MASS SPECTROMETRY REVIEWS Volume: 30 Issue: 3 Pages: 347-365 DOI: 10.1002/mas.20281 Published: MAY-JUN 2011 Title: Complexation between the fungicide tebuconazole and copper(II) probed by 26
electrospray ionization mass spectrometry ; Author(s): Dytrtova, Jana Jaklova; Jakl, Michal; Schroeder, Detlef; et al.; Source: RAPID COMMUNICATIONS IN MASS SPECTROMETRY Volume: 25 Issue: 8 Pages: 1037-1042 DOI: 10.1002/rcm.4957 Published: APR 30 2011 Title: Direct Observation of Triple Ions in Aqueous Solutions of Nickel(II) Sulfate: A Molecular Link Between the Gas Phase and Bulk Behavior ; Author(s): Schroeder, Detlef; Duchackova, Lucie; Tarabek, Jan; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 133 Issue: 8 Pages: 2444-2451 DOI: 10.1021/ja105408a Published: MAR 2 2011 Title: Comparative Study of Mono- and Dinuclear Complexes of Late 3d-Metal Chlorides with N,N-Dimethylformamide in the Gas phase ; Author(s): Duchackova, Lucie; Roithova, Jana; Milko, Petr; et al.; Source: INORGANIC CHEMISTRY Volume: 50 Issue: 3 Pages: 771-782 DOI: 10.1021/ic100759h Published: FEB 7 2011 Title: Insight into Solution Chemistry from Gas-Phase Experiments ; Author(s): Agrawal, Divya; Schroeder, Detlef; Source: ORGANOMETALLICS Volume: 30 Issue: 1 Pages: 3235 DOI: 10.1021/om100972n Published: JAN 10 2011 Title: ION-MOBILITY MASS SPECTROMETRY OF COMPLEXES OF NICKEL AND ACETONITRILE ; Author(s): Schroeder, Detlef; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 76 Issue: 5 Pages: 351369 DOI: 10.1135/cccc2011020 Published: 2011 Title: Reduction from copper(II) to copper(I) upon collisional activation of (pyridine)(2)CuCl+ ; Author(s): Revesz, Agnes; Milko, Petr; Zabka, Jan; et al.; Source: JOURNAL OF MASS SPECTROMETRY Volume: 45 Issue: 11 Pages: 1246-1252 DOI: 10.1002/jms.1793 Published: NOV 2010 Title: Unusual Ion UO4- Formed Upon Collision Induced Dissociation of [UO2(NO3)(3)](-), [UO2(ClO4)(3)](-), [UO2(CH3COO)(3)](-) Ions ; Author(s): Sokalska, Marzena; Prussakowska, Malgorzata; Hoffmann, Marcin; et al.; Source: JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY Volume: 21 Issue: 10 Pages: 1789-1794 DOI: 10.1016/j.jasms.2010.06.018 Published: OCT 2010 Title: Electrospray Mass Spectrometric Studies of Two Palladium-Allyl Complexes of the Trost Standard Ligand ; Author(s): Agrawal, Divya; Schroeder, Detlef; Sale, David A.; et al.; Source: ORGANOMETALLICS Volume: 29 Issue: 17 Pages: 3979-3986 DOI: 10.1021/om100591c Published: SEP 13 2010 Title: Characterization of the triple ion [(CH3)(4)N+center dot PF6-center dot(CH3)(4)N+] in the gas-phase ; Author(s): Schroeder, Detlef; Duchackova, Lucie; Jusinski, Iva; et al.; Source: CHEMICAL PHYSICS LETTERS Volume: 490 Issue: 1-3 Pages: 14-18 DOI: 10.1016/j.cplett.2010.03.019 Published: APR 16 2010 Title: Organic Chemistry 2009 ; Author(s): Braese, Stefan; Wuerthner, Frank; Lehmann, Matthias; et al.; Source: NACHRICHTEN AUS DER CHEMIE Volume: 58 Issue: 3 Pages: 267-299 Published: MAR 2010 Title: Selective Activation of Alkanes by Gas-Phase Metal Ions ; Author(s): Roithova, Jana; Schroeder, Detlef; Source: CHEMICAL REVIEWS Volume: 110 Issue: 2 Pages: 11701211 DOI: 10.1021/cr900183p Published: FEB 2010 Title: Coordination chemistry of nickel(II) nitrate with superbasic guanidines as studied by electrospray mass spectrometry ; Author(s): Glasovac, Zoran; Strukil, Vjekoslav; EckertMaksic, Mirjana; et al.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 290 Issue: 1 Pages: 22-31 DOI: 10.1016/j.ijms.2009.11.006 Published: FEB 1 2010 Title: Preferential Activation of Primary C-H Bonds in the Reactions of Small Alkanes with the Diatomic MgO+center dot Cation ; Author(s): Schroeder, Detlef; Roithova, Jana; Alikhani, Esmail; et al.; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 16
27
Issue: 13 Pages: 4110-4119 DOI: 10.1002/chem.200902373 Published: 2010 Title: Intramolecular Scrambling of Aryl Groups in Organopalladium Complexes [ArPd(PPh3)(2)](+): From Solution to the Gas Phase, Back Again, and In-Between ; Author(s): Agrawal, Divya; Zins, Emilie-Laure; Schroeder, Detlef; Source: CHEMISTRY-AN ASIAN JOURNAL Volume: 5 Issue: 7 Pages: 1667-1676 DOI: 10.1002/asia.201000086 Published: 2010 Title: Faraday Discussion ; Author(s): Professor Shaik; Dr Schroeder; Professor Marcus; et al.; Source: FARADAY DISCUSSIONS Volume: 145 Pages: 121-155 Published: 2010 Title: Electrochemical studies of the bis (triphenyl phosphine) ruthenium(II) complex, cis [RuCl2(L)(PPh3)2], with L=2-(2'-pyridyl)quinoxaline ; Author(s): Tsierkezos, Nikos G.; Ritter, Uwe; Philippopoulos, Athanassios I.; et al.; Source: JOURNAL OF COORDINATION CHEMISTRY Volume: 63 Issue: 20 Pages: 3517-3530 Article Number: PII 926905830 DOI: 10.1080/00958972.2010.516362 Published: 2010 Title: Electrochemistry with Mass spectrometry as a Tool of Metal Complexes with Organic Ligand Studies ; Author(s): Dytrtova, Jana Jaklova; Jakl, Michal; Schroeder, Detlef; Source: MODERN ELECTROCHEMICAL METHODS XXX Pages: 89-92 Published: 2010 Title: Assembling Screws: Large Preference for the Homochiral Combination in the ProtonBound Dimers of 1-Aza[6]helicene in the Gas Phase ; Author(s): Misek, Jiri; Tichy, Milos; Stara, Irena G.; et al.; Source: CROATICA CHEMICA ACTA Volume: 82 Issue: 1 Pages: 79-86 Published: NOV 2009 42. Solvent induced photostability of acetylene molecules in clusters probed by multi-photon dissociation. V. Poterya, M. Fárník, M. Ončák, P. Slavíček, J. Phys. Chem. A 26 (2009) 7322. IF 2,946, počet citací (počet citací s vyloučením autocitací): 10/5 Citováno v: Title: Ionization of large homogeneous and heterogeneous clusters generated in acetylene-Ar expansions: Cluster ion polymerization ; Author(s): Kocisek, J.; Lengyel, J.; Farnik, M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 12 Article Number: 124306 DOI: 10.1063/1.4796262 Published: MAR 28 2013 Title: A velocity map imaging photoelectron spectrometer for the study of ultrafine aerosols with a table-top VUV laser and Na-doping for particle sizing applied to dimethyl ether condensation ; Author(s): Yoder, Bruce L.; West, Adam H. C.; Schlaeppi, Bernhard; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 4 Article Number: 044202 DOI: 10.1063/1.4788620 Published: JAN 28 2013 Title: Driving photochemistry by clustering: The ICl-Xe case ; Author(s): Glodic, Pavle; Kartakoullis, Andreas; Farnik, Michal; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 15 Article Number: 154306 DOI: 10.1063/1.4758317 Published: OCT 21 2012 Title: Photodissociation of pyrrole-ammonia clusters below 218 nm: Quenching of statistical decomposition pathways under clustering conditions ; Author(s): Rodriguez, J. D.; Gonzalez, M. G.; Rubio-Lago, L.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 9 Article Number: 094305 DOI: 10.1063/1.4749384 Published: SEP 7 2012 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 43. Ionization energies of aqueous pyrimidine components of nucleic acids by photoelectron spectroscopy and ab initio calculations. P. Slavíček, B. Winter, M. Faubel, S. E. Bradforth, P. Jungwirth, J. Am. Chem. Soc. 131 (2009) 6460. IF 9,907, počet citací (počet citací s vyloučením autocitací): 30/24 Citováno v: 28
Title: DNA Damage by Genotoxic Hydroxyhalofuranones: An in Silico Approach to MX ; Author(s): Gomez-Bombarelli, Rafael; Calle, Emilio; Casado, Julio; Source: ENVIRONMENTAL SCIENCE & TECHNOLOGY Volume: 46 Issue: 24 Pages: 1346313470 DOI: 10.1021/es303105s Published: DEC 18 2012 Title: Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of HBonding and pi-Stacking on the Ionization Energy of Adenine in the AATT Tetramer ; Author(s): Bravaya, Ksenia B.; Epifanovsky, Evgeny; Krylov, Anna I.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 18 Pages: 2726-2732 DOI: 10.1021/jz3011139 Published: SEP 20 2012 Title: Carbohydrates and Their Free Radical Scavenging Capability: A Theoretical Study ; Author(s): Hernandez-Marin, Elizabeth; Martinez, Ana; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 32 Pages: 9668-9675 DOI: 10.1021/jp304814r Published: AUG 16 2012 Title: Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach ; Author(s): Kumar, Vipin; Kishor, Shyam; Ramaniah, Lavanya M.; Source: JOURNAL OF MOLECULAR MODELING Volume: 18 Issue: 8 Pages: 3969-3980 DOI: 10.1007/s00894-012-1391-6 Published: AUG 2012 Title: First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate ; Author(s): Ghosh, Debashree; Roy, Anirban; Seidel, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 24 Pages: 7269-7280 DOI: 10.1021/jp301925k Published: JUN 21 2012 Title: Ionization of Water Clusters Mediated by Exciton Energy Transfer from Argon Clusters ; Author(s): Golan, Amir; Ahmed, Musahid; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 4 Pages: 458-462 DOI: 10.1021/jz2016654 Published: FEB 16 2012 Title: A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a GasPhase Sugar (Deoxyribose) ; Author(s): Ghosh, Debashree; Golan, Amir; Takahashi, Lynelle K.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 1 Pages: 97-101 DOI: 10.1021/jz201446r Published: JAN 5 2012 Title: Effects of alkyl side chains on properties of aliphatic amino acids probed using quantum chemical calculations ; Author(s): Ganesan, Aravindhan; Wang, Feng; Brunger, Michael; et al.; Source: JOURNAL OF SYNCHROTRON RADIATION Volume: 18 Pages: 733-742 DOI: 10.1107/S0909049511029499 Part: 5 Published: SEP 2011 Title: Wavelength dependence of ultraviolet radiation-induced DNA damage as determined by laser irradiation suggests that cyclobutane pyrimidine dimers are the principal DNA lesions produced by terrestrial sunlight ; Author(s): Besaratinia, Ahmad; Yoon, Jae-in; Schroeder, Christi; et al.; Source: FASEB JOURNAL Volume: 25 Issue: 9 Pages: 3079-3091 DOI: 10.1096/fj.11-187336 Published: SEP 2011 Title: Connecting finite size charge-transfer-to-solvent energy to the bulk: A general microscopic theory ; Author(s): Pathak, Arup Kumar; Source: CHEMICAL PHYSICS LETTERS Volume: 512 Issue: 1-3 Pages: 129-132 DOI: 10.1016/j.cplett.2011.07.005 Published: AUG 16 2011 Title: Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk ; Author(s): Ghosh, Debashree; Isayev, Olexandr; Slipchenko, Lyudmila V.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 23 Pages: 60286038 DOI: 10.1021/jp110438c Published: JUN 16 2011 Title: Flexible H2O2 in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations ; Author(s): Thuermer, Stephan; Seidel, Robert; Winter, Bernd; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 23 Pages: 62396249 DOI: 10.1021/jp111674s Published: JUN 16 2011 29
Title: Intermolecular Coulombic Decay in Small Biochemically Relevant Hydrogen-Bonded Systems ; Author(s): Stoychev, Spas D.; Kuleff, Alexander I.; Cederbaum, Lorenz S.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 133 Issue: 17 Pages: 6817-6824 DOI: 10.1021/ja200963y Published: MAY 4 2011 Title: Calculated Vertical Ionization Energies of the Common alpha-Amino Acids in the Gas Phase and in Solution ; Author(s): Close, David M.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 13 Pages: 2900-2912 DOI: 10.1021/jp200503z Published: APR 7 2011 Title: Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet ; Author(s): Seidel, Robert; Thuermer, Stephan; Winter, Bernd; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 2 Issue: 6 Pages: 633-641 DOI: 10.1021/jz101636y Published: MAR 17 2011 Title: Instability range of microsolvated multiply charged negative ions: Prediction from detachment energy of stable hydrated clusters ; Author(s): Pathak, A. K.; Samanta, A. K.; Maity, D. K.; et al.; Source: PHYSICAL REVIEW E Volume: 83 Issue: 2 Article Number: 021112 DOI: 10.1103/PhysRevE.83.021112 Part: Part 1 Published: FEB 28 2011 Title: The effect of microhydration on ionization energies of thymine ; Author(s): Khistyaev, Kirill; Bravaya, Ksenia B.; Kamarchik, Eugene; et al.; Source: FARADAY DISCUSSIONS Volume: 150 Pages: 313-330 DOI: 10.1039/c0fd00002g Published: 2011 Title: Solvent effects on blue shifted improper hydrogen bond of C- H center dot center dot center dot O in deoxycytidine isomers ; Author(s): Selvam, Lalitha; Chen, Fangfang; Wang, Feng; Source: CHEMICAL PHYSICS LETTERS Volume: 500 Issue: 4-6 Pages: 327-333 DOI: 10.1016/j.cplett.2010.10.033 Published: NOV 2010 Title: Time-resolved photoelectron spectroscopy of liquids ; Author(s): Buchner, Franziska; Luebcke, Andrea; Heine, Nadja; et al.; Source: REVIEW OF SCIENTIFIC INSTRUMENTS Volume: 81 Issue: 11 Article Number: 113107 DOI: 10.1063/1.3499240 Published: NOV 2010 Title: Theoretical Study of the Tautomerism in the One-Electron Oxidized Guanine-Cytosine Base Pair ; Author(s): Ceron-Carrasco, J. P.; Requena, A.; Perpete, E. A.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 42 Pages: 13439-13445 DOI: 10.1021/jp101711z Published: OCT 28 2010 Title: Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA ; Author(s): Kubar, Tomas; Elstner, Marcus; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 34 Pages: 11221-11240 DOI: 10.1021/jp102814p Published: SEP 2 2010 Title: Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment ; Author(s): Cauet, Emilie; Valiev, Marat; Weare, John H.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 17 Pages: 5886-5894 DOI: 10.1021/jp9120723 Published: MAY 6 2010 Title: Generalized Microscopic Theory for the Detachment Energy of Solvated Negatively Charged Ions in Finite Size Clusters: A Step toward Bulk ; Author(s): Pathak, A. K.; Samanta, A. K.; Maity, D. K.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 1 Issue: 5 Pages: 886-890 DOI: 10.1021/jz100062r Published: MAR 4 2010 Title: The effect of pi-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers ; Author(s): Bravaya, Ksenia B.; Kostko, Oleg; Ahmed, Musahid; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 10 Pages: 22922307 DOI: 10.1039/b919930f Published: 2010 Title: Methylation of Zebularine: A Quantum Mechanical Study Incorporating Interactive 3D pdf Graphs ; Author(s): Selvam, Lalitha; Vasilyev, Vladislav; Wang, Feng; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 113 Issue: 33 Pages: 11496-11504
30
DOI: 10.1021/jp901678g Published: AUG 20 2009 44. Helquats: A facile, modular. Scalable route to novel helical dications. L. Adriaenssens, L. Severa, T. Šálová, I. Císařová, R. Pohl, D. Šaman, S. V. Rocha, N. S. Finney, L. Pospíšil, P. Slavíček, F. Teplý Chem. Eur. J. 15 (2009) 1072. IF 5,925, počet citací (počet citací s vyloučením autocitací): 49/47 Citováno v: Title: Facile, Efficient, and Diastereoselective Synthesis of Heterohelicene-like Molecules ; Author(s): Lin, Wei; Dou, Guo-Lan; Hu, Ming-Hua; et al.; Source: ORGANIC LETTERS Volume: 15 Issue: 6 Pages: 1238-1241 DOI: 10.1021/ol400154j Published: MAR 15 2013 Title: From Conventional Reaction Conditions to Microwave-Assisted Catalytic Transformations of Various Substrates. State of the Art in 2012 (Part B: Catalysis) ; Author(s): Kranjc, Kristof; Kocevar, Marijan; Source: CURRENT ORGANIC CHEMISTRY Volume: 17 Issue: 5 Pages: 457-473 Published: MAR 2013 Title: Search for Conglomerate in Set of [7]Helquat Salts: Multigram Resolution of HeliceneViologen Hybrid by Preferential Crystallization ; Author(s): Vavra, Jan; Severa, Lukas; Cisarova, Ivana; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 78 Issue: 4 Pages: 1329-1342 DOI: 10.1021/jo301615k Published: FEB 15 2013 Title: Intramolecular Cascade Hydroarylation/Cycloisomerization Strategy for the Synthesis of Polycyclic Aromatic and Heteroaromatic Systems ; Author(s): Storch, Jan; Bernard, Martin; Sykora, Jan; et al.; Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY Issue: 2 Pages: 260-263 DOI: 10.1002/ejoc.201201329 Published: JAN 2013 Title: One hundred years of helicene chemistry. Part 1: non-stereoselective syntheses of carbohelicenes ; Author(s): Gingras, Marc; Source: CHEMICAL SOCIETY REVIEWS Volume: 42 Issue: 3 Pages: 968-1006 DOI: 10.1039/c2cs35154d Published: 2013 Title: Chiral cobalt(I) and nickel(0) complexes in the synthesis of nonracemic helicenes through the enantioselective [2+2+2] cyclotrimerisation of alkynes ; Author(s): Heller, Barbara; Hapke, Marko; Fischer, Christine; et al.; Source: JOURNAL OF ORGANOMETALLIC CHEMISTRY Volume: 723 Pages: 98-102 DOI: 10.1016/j.jorganchem.2012.07.005 Published: JAN 1 2013 Title: Helquat-Induced Chiroselective Aggregation of Au NPs ; Author(s): Balogh, Dora; Zhang, Zhanxia; Cecconello, Alessandro; et al.; Source: NANO LETTERS Volume: 12 Issue: 11 Pages: 5835-5839 DOI: 10.1021/nl303179s Published: NOV 2012 Title: Ruthenium-Vinylhelicenes: Remote Metal-Based Enhancement and Redox Switching of the Chiroptical Properties of a Helicene Core ; Author(s): Anger, Emmanuel; Srebro, Monika; Vanthuyne, Nicolas; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 38 Pages: 15628-15631 DOI: 10.1021/ja304424t Published: SEP 26 2012 Title: eta(6)-Hexahelicene Complexes of Iridium and Ruthenium: Running along the Helix ; Author(s): Alvarez, Ceiedonio M.; Barbero, Hector; Garcia-Escudero, Luis A.; et al.; Source: INORGANIC CHEMISTRY Volume: 51 Issue: 15 Pages: 8103-8111 DOI: 10.1021/ic300462z Published: AUG 6 2012 Title: Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication ; Author(s): Severa, Lukas; Jirasek, Michael; Svec, Pavel; et al.; Source: CHEMPLUSCHEM Volume: 77 Issue: 8 Special Issue: SI Pages: 624-635 DOI: 10.1002/cplu.201200009 Published: AUG 2012 Title: Helicenes: Synthesis and Applications ; Author(s): Shen, Yun; Chen, Chuan-Feng; Source: CHEMICAL REVIEWS Volume: 112 Issue: 3 Pages: 1463-1535 DOI: 10.1021/cr200087r Published: MAR 2012 Title: Metal-free synthesis of nitrile based partially reduced thia-and oxa-thia[5] helicenes: conformation and dynamics ; Author(s): Pratap, Ramendra; Kumar, Abhinav; Pick, Rigoberg; 31
et al.; Source: RSC ADVANCES Volume: 2 10.1039/c1ra00824b Published: 2012
Issue: 4
Pages: 1557-1564
DOI:
Title: Preferential Crystallization of a Helicene-Viologen Hybrid - An Efficient Method to Resolve [5]Helquat Enantiomers on a 20 g Scale ; Author(s): Vavra, Jan; Severa, Lukas; Svec, Pavel; et al.; Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY Issue: 3 Pages: 489-499 DOI: 10.1002/ejoc.201101367 Published: JAN 2012 Title: Non-catalytic approach to the synthesis of partially reduced 'S' shaped dioxathia- and oxadithiahelicenes through base induced inter- and intramolecular C-C bond formation ; Author(s): Maurya, Hardesh K.; Tandon, Vishnu K.; Kumar, Brijesh; et al.; Source: ORGANIC & BIOMOLECULAR CHEMISTRY Volume: 10 Issue: 3 Pages: 605-613 DOI: 10.1039/c1ob06091k Published: 2012 Title: Multifunctional and Reactive Enantiopure Organometallic Helicenes: Tuning Chiroptical Properties by Structural Variations of Mono- and Bis(platinahelicene)s ; Author(s): Anger, Emmanuel; Rudolph, Mark; Norel, Lucie; et al.; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 17 Issue: 50 Pages: 14178-14198 DOI: 10.1002/chem.201101866 Published: DEC 2011 Title: Chiral analysis of helquats by capillary electrophoresis: Resolution of helical Nheteroaromatic dications using randomly sulfated cyclodextrins ; Author(s): Koval, Dusan; Severa, Lukas; Adriaenssens, Louis; et al.; Source: ELECTROPHORESIS Volume: 32 Issue: 19 Special Issue: SI Pages: 2683-2692 DOI: 10.1002/elps.201100173 Published: OCT 2011 Title: RhCl(PPh3)(3)-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism ; Author(s): Dachs, Anna; Roglans, Anna; Sola, Miquel; Source: ORGANOMETALLICS Volume: 30 Issue: 11 Pages: 3151-3159 DOI: 10.1021/om200227e Published: JUN 13 2011 Title: From Hetero- to Homochiral Bis(metallahelicene)s Based on a Pt-III-Pt-III Bonded Scaffold: Isomerization, Structure, and Chiroptical Properties ; Author(s): Anger, Emmanuel; Rudolph, Mark; Shen, Chengshuo; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 133 Issue: 11 Pages: 3800-3803 DOI: 10.1021/ja200129y Published: MAR 23 2011 Title: Synthesis of Cyclophanes with Planar and Helical Chirality ; Author(s): Liu, Xiao; Ma, Yudao; Duan, Wenzeng; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 76 Issue: 6 Pages: 1953-1956 DOI: 10.1021/jo102538y Published: MAR 18 2011 Title: The Chemistry of Pyrido[1,2-a] azepines and Their Hydro Derivatives ; Author(s): Fischer, Gunther; Source: ADVANCES IN HETEROCYCLIC CHEMISTRY, VOL 103 Book Series: Advances in Heterocyclic Chemistry Volume: 103 Pages: 61-174 DOI: 10.1016/B978-0-12-386011-8.00002-2 Published: 2011 Title: The chemistry of the carbon-transition metal double and triple bond: Annual survey covering the year 2009 ; Author(s): Herndon, James W.; Source: COORDINATION CHEMISTRY REVIEWS Volume: 255 Issue: 1-2 Pages: 3-100 DOI: 10.1016/j.ccr.2010.07.003 Published: JAN 2011 Title: Hierarchical Assembly of a Phthalhydrazide-Functionalized Helicene ; Author(s): Kaseyama, Takahiro; Furumi, Seiichi; Zhang, Xuan; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 50 Issue: 16 Pages: 3684-3687 DOI: 10.1002/anie.201007849 Published: 2011 Title: [6]Saddlequat: a [6]helquat captured on its racemization pathway ; Author(s): Adriaenssens, Louis; Severa, Lukas; Koval, Dusan; et al.; Source: CHEMICAL SCIENCE Volume: 2 Issue: 12 Pages: 2314-2320 DOI: 10.1039/c1sc00468a Published: 2011 Title: Helquats: Helicene-Viologen Hybrids as a Novel Object of Chemical Research ; Author(s): Teply, Filip; Source: CHEMICKE LISTY Volume: 105 Issue: 7 Pages: 506-513 Published: 2011
32
Title: ENANTIOSELECTIVE [2+2+2] CYCLOISOMERISATION OF ALKYNES IN THE SYNTHESIS OF HELICENES: THE SEARCH FOR EFFECTIVE CHIRAL LIGANDS ; Author(s): Stara, Irena G.; Andronova, Angelina; Kollarovic, Adrian; et al.; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 76 Issue: 12 Pages: 2005-2022 DOI: 10.1135/cccc2011177 Published: 2011 Title: One-pot synthesis of substituted benzene via intermolecular [2+2+2] cycloaddition catalyzed by air-stable Ru(II)-complex ; Author(s): Wu, Chung-Yeh; Lin, Ying-Chih; Chou, Pi-Tai; et al.; Source: DALTON TRANSACTIONS Volume: 40 Issue: 14 Pages: 37483753 DOI: 10.1039/c0dt01502d Published: 2011 Title: Nitrogen heteroaromatic cations by [2+2+2] cycloaddition ; Author(s): Cizkova, Martina; Kolivoska, Viliam; Cisarova, Ivana; et al.; Source: ORGANIC & BIOMOLECULAR CHEMISTRY Volume: 9 Issue: 2 Pages: 450-462 DOI: 10.1039/c0ob00507j Published: 2011 Title: Electron dopable molecular wires based on the extended viologens ; Author(s): Kolivoska, Viliam; Gal, Miroslav; Pospisil, Lubomir; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 23 Pages: 11422-11429 DOI: 10.1039/c1cp20652d Published: 2011 Title: Chiral N-phosphino sulfinamide ligands in rhodium(I)-catalyzed [2+2+2] cycloaddition reactions ; Author(s): Brun, Sandra; Parera, Magda; Pla-Quintana, Anna; et al.; Source: TETRAHEDRON Volume: 66 Issue: 46 Pages: 9032-9040 DOI: 10.1016/j.tet.2010.09.009 Published: NOV 13 2010 Title: A Versatile Synthesis of Functionalized Pentahelicenes ; Author(s): Songis, Ohvier; Misek, Jui; Schmid, Markus B.; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 75 Issue: 20 Pages: 6889-6899 DOI: 10.1021/jo1013977 Published: OCT 15 2010 Title: Highly modular assembly of cationic helical scaffolds: rapid synthesis of diverse helquats via differential quaternization ; Author(s): Severa, Lukas; Adriaenssens, Louis; Vavra, Jan; et al.; Source: TETRAHEDRON Volume: 66 Issue: 19 Pages: 3537-3552 DOI: 10.1016/j.tet.2010.03.007 Published: MAY 8 2010 Title: Regio-Defined Amino[5]Oxa- and Thiahelicenes: A Dramatic Impact of the Nature of the Heteroatom on the Helical Shape and Racemization Barriers ; Author(s): Pieters, Gregory; Gaucher, Anne; Marque, Sylvain; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 75 Issue: 6 Pages: 2096-2098 DOI: 10.1021/jo1000127 Published: MAR 19 2010 Title: Asymmetric Synthesis and Photophysical Properties of Benzopyrano- or Naphthopyrano-Fused Helical Phosphafluorenes ; Author(s): Fukawa, Naahiro; Osaka, Takuya; Noguchi, Keiichi; et al.; Source: ORGANIC LETTERS Volume: 12 Issue: 6 Pages: 1324-1327 DOI: 10.1021/ol100227k Published: MAR 19 2010 Title: Radical Cation of Helical, Cross-Conjugated beta-Oligothiophene ; Author(s): Zak, Jerzy K.; Miyasaka, Makoto; Rajca, Suchada; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 132 Issue: 10 Pages: 3246-+ DOI: 10.1021/ja910076n Published: MAR 17 2010 Title: Syntheses and Crystal Structures of Benzohexathia[7]helicene and Naphthalene Cored Double Helicene ; Author(s): Wang, Zhihua; Shi, Jianwu; Wang, Jiange; et al.; Source: ORGANIC LETTERS Volume: 12 Issue: 3 Pages: 456-459 DOI: 10.1021/ol902613g Published: FEB 5 2010 Title: Resolution of the First Nonracemic Diquats ; Author(s): Vachon, Jerome; Bernardinelli, Gerald; Lacour, Jerome; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 16 Issue: 9 Pages: 2797-2805 DOI: 10.1002/chem.200902562 Published: 2010 Title: Expanded Pyridiniums: Bis-cyclization of Branched Pyridiniums into Their Fused Polycyclic and Positively Charged Derivatives-Assessing the Impact of Pericondensation on Structural, Electrochemical, Electronic, and Photophysical Features ; Author(s): Fortage, 33
Jerome; Tuyeras, Fabien; Ochsenbein, Philippe; et al.; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 16 Issue: 36 Pages: 11047-11063 DOI: 10.1002/chem.201000504 Published: 2010 Title: Helquats, helical extended diquats, as fast electron transfer systems ; Author(s): Pospisil, Lubomir; Teply, Filip; Gal, Miroslav; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 7 Pages: 1550-1556 DOI: 10.1039/b915148f Published: 2010 Title: Rhodium N-Heterocyclic Carbene Complexes as Effective Catalysts for [2+2+2]Cycloaddition Reactions ; Author(s): Gonzalez, Ivan; Pla-Quintana, Anna; Roglans, Anna; Source: SYNLETT Issue: 17 Pages: 2844-2848 DOI: 10.1055/s-0029-1217982 Published: OCT 21 2009 Title: Functionalized Thiophene-Based [7]Helicene: Chirooptical Properties versus Electron Delocalization ; Author(s): Rajca, Andrzej; Pink, Maren; Xiao, Shuzhang; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 74 Issue: 19 Pages: 7504-7513 DOI: 10.1021/jo901769c Published: OCT 2 2009 Title: Air-tolerant C-C bond formation via organometallic ruthenium catalysis: diverse catalytic pathways involving (C5Me5)Ru or (C5H5)Ru are robust to molecular oxygen ; Author(s): Severa, Lukas; Vavra, Jan; Kohoutova, Anna; et al.; Source: TETRAHEDRON LETTERS Volume: 50 Issue: 31 Pages: 4526-4528 DOI: 10.1016/j.tetlet.2009.05.079 Published: AUG 5 2009 Title: Synthesis of Hexahelicene and 1-Methoxyhexahelicene via Cycloisomerization of Biphenylyl-Naphthalene Derivatives ; Author(s): Storch, Jan; Sykora, Jan; Cermak, Jan; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 74 Issue: 8 Pages: 3090-3093 DOI: 10.1021/jo900077j Published: APR 17 2009 Title: Air-Stable {(C5H5)Co} Catalysts for [2+2+2] Cycloadditions ; Author(s): Geny, Anais; Agenet, Nicolas; Iannazzo, Laura; et al.; Source: ANGEWANDTE CHEMIEINTERNATIONAL EDITION Volume: 48 Issue: 10 Pages: 1810-1813 DOI: 10.1002/anie.200806001 Published: 2009 Title: One-Step Construction of Five Successive Rings by Rhodium-Catalyzed Intermolecular Double [2+2+2] Cycloaddition: Enantioenriched [9]Helicene-Like Molecules ; Author(s): Tanaka, Ken; Fukawa, Naohiro; Suda, Takeshi; et al.; Source: ANGEWANDTE CHEMIEINTERNATIONAL EDITION Volume: 48 Issue: 30 Pages: 5470-5473 DOI: 10.1002/anie.200901962 Published: 2009 Title: Noncovalent Interactions in the Asymmetric Synthesis of Rigid, Conjugated Helical Structures ; Author(s): Miyasaka, Makoto; Pink, Maren; Rajca, Suchada; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 48 Issue: 32 Pages: 5954-5957 DOI: 10.1002/anie.200901349 Published: 2009 Title: Dynamic kinetic resolution in the asymmetric synthesis of atropisomeric biaryl[4] and [5]helicene quinones ; Author(s): Latorre, Alfonso; Urbano, Antonio; Carmen Carreno, M.; Source: CHEMICAL COMMUNICATIONS Issue: 43 Pages: 6652-6654 DOI: 10.1039/b907653k Published: 2009 Title: BIO- AND AIR-TOLERANT CARBON-CARBON BOND FORMATIONS VIA ORGANOMETALLIC RUTHENIUM CATALYSIS ; Author(s): Adriaenssens, Louis; Severa, Lukas; Vavra, Jan; et al.; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 74 Issue: 7-8 Pages: 1023-1034 DOI: 10.1135/cccc2009053 Published: 2009 45. Vzpomínka na da Vinciho české chemie. P. Slavíček, Chem. Listy 102 (2008) 465. IF 0,529, počet citací (počet citací s vyloučením autocitací): 0/0 Citováno v:
34
46. Photodissociation pathways of acetone upon excitation into the 3s Rydberg state: adiabatic versus diabatic mechanism. I. Antol, M. Eckert-Maksić, M. Ončák, P. Slavíček, H. Lischka, Collect. Czech. Chem. Commun. 73 (2008) 1475. IF 1,283, počet citací (počet citací s vyloučením autocitací): 4/4 Citováno v: Title: The role of torsional modes in the electronic absorption spectrum of acetone ; Author(s): Shastri, Aparna; Singh, Param Jeet; Sekhar, B. N. Raja; et al.; Source: JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER Volume: 113 Issue: 12 Pages: 1553-1565 DOI: 10.1016/j.jqsrt.2012.03.019 Published: AUG 2012 Title: Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S-1/S-0-Diradical Mechanism of Photodissociation ; Author(s): Nadasdi, Rebeka; Zuegner, Gabor L.; Farkas, Maria; et al.; Source: CHEMPHYSCHEM Volume: 11 Issue: 18 Special Issue: SI Pages: 3883-3895 DOI: 10.1002/cphc.201000522 Published: DEC 17 2010 Title: A Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State ; Author(s): Maeda, Satoshi; Ohno, Koichi; Morokuma, Keiji; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 1 Issue: 12 Pages: 1841-1845 Published: JUN 17 2010 Title: Study of the Mechanism of the N-CO Photodissociation in N,N-Dimethylformamide by Direct Trajectory Surface Hopping Simulations ; Author(s): Eckert-Maksic, Mirjana; Antol, Ivana; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 45 Pages: 12582-12590 DOI: 10.1021/jp9046177 Published: NOV 12 2009 47. Water photodissociation free ice nanoparticles at 243 and 193 nm. V. Poterya, M. Fárník, M. Ončák, P. Slavíček, Phys. Chem. Chem. Phys. 10 (2008) 4835. IF 3,412, počet citací (počet citací s vyloučením autocitací): 18/7 Citováno v: Title: On the photophysics and photochemistry of the water dimer ; Author(s): Segarra-Marti, Javier; Roca-Sanjuan, Daniel; Merchan, Manuela; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 24 Article Number: 244309 DOI: 10.1063/1.4772187 Published: DEC 28 2012 Title: Metastable hydronium ions in UV-irradiated ice ; Author(s): Moon, Eui-Seong; Kang, Heon; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 20 Article Number: 204704 DOI: 10.1063/1.4768418 Published: NOV 28 2012 Title: The Hydrated Electron: A Seemingly Familiar Chemical and Biological Transient ; Author(s): Siefermann, Katrin R.; Abel, Bernd; Source: ANGEWANDTE CHEMIEINTERNATIONAL EDITION Volume: 50 Issue: 23 Pages: 5264-5272 DOI: 10.1002/anie.201006521 Published: 2011 Title: From a localized H3O radical to a delocalized H3O+center dot center dot center dot e(-) solvent-separated pair by sequential hydration ; Author(s): Uhlig, Frank; Marsalek, Ondrej; Jungwirth, Pavel; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 31 Pages: 14003-14009 DOI: 10.1039/c1cp20764d Published: 2011 Title: Ab initio theoretical calculations of the electronic excitation energies of small water clusters ; Author(s): Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 46 Pages: 2074520749 DOI: 10.1039/c1cp20649d Published: 2011 Title: Ionization penalty in nonlinear optical bioimaging ; Author(s): Voronin, A. A.; Zheltikov, A. M.; Source: PHYSICAL REVIEW E Volume: 81 Issue: 5 Article Number: 051918 DOI: 10.1103/PhysRevE.81.051918 Part: Part 1 Published: MAY 2010 Title: Desorption of hydroxyl radicals in the vacuum ultraviolet photolysis of amorphous solid water at 90 K ; Author(s): Hama, Tetsuya; Yabushita, Akihiro; Yokoyama, Masaaki; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 5 Article Number: 35
054508 DOI: 10.1063/1.3191731 Published: AUG 7 2009 48. Ionization of aquaeous cations: Photoelectron spectroscopy and ab Initio Calculations of Protonated Imidazole. B. Jagoda-Cwiklik, P. Slavíček, D. Noltig, B. Winter P. Jungwirth, J. Phys. Chem. B 112 (2008) 7355. IF 3,696, počet citací (počet citací s vyloučením autocitací): 10/5 Citováno v: Title: Nucleation of Organic CrystalsA Molecular Perspective ; Author(s): Davey, Roger J.; Schroeder, Sven L. M.; ter Horst, Joop H.; Source: ANGEWANDTE CHEMIEINTERNATIONAL EDITION Volume: 52 Issue: 8 Pages: 2166-2179 DOI: 10.1002/anie.201204824 Published: 2013 Title: Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet ; Author(s): Seidel, Robert; Thuermer, Stephan; Winter, Bernd; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 2 Issue: 6 Pages: 633-641 DOI: 10.1021/jz101636y Published: MAR 17 2011 Title: On the Origins of Core-Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission and ab Initio Calculations of Glycine(aq) ; Author(s): Ottosson, Niklas; Borve, Knut J.; Spangberg, Daniel; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 133 Issue: 9 Pages: 3120-3130 DOI: 10.1021/ja110321q Published: MAR 9 2011 Title: Crystallography Aided by Atomic Core-Level Binding Energies: Proton Transfer versus Hydrogen Bonding in Organic Crystal Structures ; Author(s): Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 50 Issue: 42 Pages: 9916-9918 DOI: 10.1002/anie.201103981 Published: 2011 Title: Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)(3)(2+/3+) and Ru(H2O)(6)(2+/3+) from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation ; Author(s): Seidel, Robert; Faubel, Manfred; Winter, Bernd; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 44 Pages: 16127-16137 DOI: 10.1021/ja9047834 Published: NOV 11 2009 49. Syntéza v létajících nanoreaktiorech: Hydridy vzácných plynů. P. Slavíček, M. Ončák, V. Poterya, M. Fárník, Chem. Listy 102 (2008) 467 IF 0,529, počet citací (počet citací s vyloučením autocitací): 2/2 Citováno v: Title: Visible Photoluminescence of Silicon-Based Materials ; Author(s): Dian, Juraj; Jelinek, Ivan; Source: CHEMICKE LISTY Volume: 104 Issue: 8 Pages: 770-777 Published: 2010 Title: Porous Silicon - A Modern Nanostructured Material ; Author(s): Dian, Juraj; Jelinek, Ivan; Source: CHEMICKE LISTY Volume: 104 Issue: 12 Pages: 1140-1147 Published: 2010 50. Emergence of charge-transfer-to-solvent band in the absorption spectra of hydrogen halides on ice nanoparticles: spectroscopic evidence for acidit dissociation. M. Ončák, P. Slavíček, V. Poterya, M. Fárník, U. Buck J. Phys. Chem. A 112 (2008) 5344. IF 2,946, počet citací (počet citací s vyloučením autocitací): 17/6 Citováno v: Title: Halogen activation via interactions with environmental ice and snow in the polar lower troposphere and other regions ; Author(s): Abbatt, J. P. D.; Thomas, J. L.; Abrahamsson, K.; et al.; Source: ATMOSPHERIC CHEMISTRY AND PHYSICS Volume: 12 Issue: 14 Pages: 6237-6271 DOI: 10.5194/acp-12-6237-2012 Published: 2012 Title: On the nature and signatures of the solvated electron in water ; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 36
Title: Infrared Spectroscopy of Hydrated Bisulfate Anion Clusters: HSO4-(H2O)(1-16) ; Author(s): Yacovitch, Tara I.; Wende, Torsten; Jiang, Ling; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 2 Issue: 17 Pages: 2135-2140 DOI: 10.1021/jz200917f Published: SEP 1 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Photochemistry of HI on argon and water nanoparticles: Hydronium radical generation in HI center dot(H2O)(n) ; Author(s): Poterya, Viktoriya; Fedor, Juraj; Pysanenko, Andriy; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 6 Pages: 2250-2258 DOI: 10.1039/c0cp01518k Published: 2011 Title: Multiconfiguration time-dependent Hartree and classical dynamics studies of the photodissociation of HF and HCl molecules adsorbed on ice: Extension to three dimensions ; Author(s): Woittequand, S.; Toubin, C.; Monnerville, M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 19 Article Number: 194303 DOI: 10.1063/1.3263605 Published: NOV 21 2009 51. Ionization of imidazole in the gas phase, microhydrated environment and aquaeous solution: The importance of long range polarization. B. Jagoda-Cwiklik, P. Slavíček, L. Cwiklik, D. Noltig, B. Winter P. Jungwirth, J. Phys. Chem. A 112 (2008) 3499. IF 2,946, počet citací (počet citací s vyloučením autocitací): 24/13 Citováno v: Title: Nucleation of Organic CrystalsA Molecular Perspective ; Author(s): Davey, Roger J.; Schroeder, Sven L. M.; ter Horst, Joop H.; Source: ANGEWANDTE CHEMIEINTERNATIONAL EDITION Volume: 52 Issue: 8 Pages: 2166-2179 DOI: 10.1002/anie.201204824 Published: 2013 Title: First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate ; Author(s): Ghosh, Debashree; Roy, Anirban; Seidel, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 24 Pages: 7269-7280 DOI: 10.1021/jp301925k Published: JUN 21 2012 Title: Theoretical study on ionization process in aqueous solution ; Author(s): Iida, Kenji; Sato, Hirofumi; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 14 Article Number: 144510 DOI: 10.1063/1.3700225 Published: APR 14 2012 Title: Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations ; Author(s): Maggio, E.; Martsinovich, N.; Troisi, A.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 116 Issue: 14 Pages: 7638-7649 DOI: 10.1021/jp210558x Published: APR 12 2012 Title: Aqueous Imidazole Solutions: A Structural Perspective from Simulations with HighRank Electrostatic Multipole Moments ; Author(s): Liem, Steven Y.; Shaik, Majeed S.; Popelier, Paul L. A.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 115 Issue: 39 Pages: 11389-11398 DOI: 10.1021/jp2053234 Published: OCT 6 2011 Title: Effect of Solvation on Ion Binding to Imidazole and Methylimidazole ; Author(s): Sharma, Bhaskar; Rao, J. Srinivasa; Sastry, G. Narahari; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 10 Pages: 1971-1984 DOI: 10.1021/jp1120492 Published: MAR 17 2011 Title: Crystallography Aided by Atomic Core-Level Binding Energies: Proton Transfer versus Hydrogen Bonding in Organic Crystal Structures ; Author(s): Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 50 Issue: 42 Pages: 9916-9918 DOI: 10.1002/anie.201103981 Published: 2011 37
Title: Theoretical Study of the Tautomerism in the One-Electron Oxidized Guanine-Cytosine Base Pair ; Author(s): Ceron-Carrasco, J. P.; Requena, A.; Perpete, E. A.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 42 Pages: 13439-13445 DOI: 10.1021/jp101711z Published: OCT 28 2010 Title: Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters ; Author(s): Forck, Richard M.; Dauster, Ingo; Schieweck, Yasmin; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 22 Article Number: 221102 DOI: 10.1063/1.3439393 Published: JUN 14 2010 Title: Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment ; Author(s): Cauet, Emilie; Valiev, Marat; Weare, John H.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 17 Pages: 5886-5894 DOI: 10.1021/jp9120723 Published: MAY 6 2010 Title: Thermochemical parameters of caffeine, theophylline, and xanthine ; Author(s): Cuong, Ngo Tuan; Tai, Truong Ba; Ha, Vu Thi Thu; et al.; Source: JOURNAL OF CHEMICAL THERMODYNAMICS Volume: 42 Issue: 4 Pages: 437-440 DOI: 10.1016/j.jct.2009.10.006 Published: APR 2010 Title: Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)(3)(2+/3+) and Ru(H2O)(6)(2+/3+) from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation ; Author(s): Seidel, Robert; Faubel, Manfred; Winter, Bernd; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 44 Pages: 16127-16137 DOI: 10.1021/ja9047834 Published: NOV 11 2009 Title: Liquid microjet for photoelectron spectroscopy ; Author(s): Winter, Bernd; Source: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION AACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT Volume: 601 Issue: 1-2 Special Issue: SI Pages: 139-150 DOI: 10.1016/j.nima.2008.12.108 Published: MAR 21 2009 52. Generation and orientation of organoxenon molecule HXeCCH in the gas phase. V. Poterya, O. Votava, M. Fárník, M. Ončák, P. Slavíček, U. Buck, B. Friedrich J. Chem. Phys. 128 (2008) 104313 IF 3,333, počet citací (počet citací s vyloučením autocitací): 20/16 Citováno v: Title: Intrinsic lifetimes and kinetic stability in media of noble-gas hydrides ; Author(s): Gerber, R. Benny; Tsivion, Ehud; Khriachtchev, Leonid; et al.; Source: CHEMICAL PHYSICS LETTERS Volume: 545 Pages: 1-8 DOI: 10.1016/j.cplett.2012.05.069 Published: AUG 30 2012 Title: Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study ; Author(s): Liu, Guoqun; Zhang, Yanli; Wang, Zhixin; et al.; Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 993 Pages: 118-124 DOI: 10.1016/j.comptc.2012.05.044 Published: AUG 1 2012 Title: Cluster cross sections from pickup measurements: Are the established methods consistent? ; Author(s): Fedor, J.; Poterya, V.; Pysanenko, A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 10 Article Number: 104305 DOI: 10.1063/1.3633474 Published: SEP 14 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene ; Author(s): Tsivion, Ehud; Gerber, R. Benny; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 43 Pages: 19601-19606 DOI: 10.1039/c1cp22607j Published: 2011 Title: Theoretical study on the CH(3)NgF species ; Author(s): Liu, Guoqun; Yang, Yu; Zhang, 38
Wangxi; Source: STRUCTURAL CHEMISTRY Volume: 21 DOI: 10.1007/s11224-009-9563-4 Published: FEB 2010
Issue: 1
Pages: 197-202
Title: Coherent rotational excitation by intense nonresonant laser fields ; Author(s): Ohshima, Yasuhiro; Hasegawa, Hirokazu; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 29 Issue: 4 Pages: 619-663 Article Number: PII 926736716 DOI: 10.1080/0144235X.2010.511769 Published: 2010 Title: Lifetimes of compounds made of noble-gas atoms with water ; Author(s): Tsivion, Ehud; Gerber, R. Benny; Source: CHEMICAL PHYSICS LETTERS Volume: 482 Issue: 13 Pages: 30-33 DOI: 10.1016/j.cplett.2009.09.065 Published: NOV 6 2009 Title: Laser-assisted molecular orientation in gaseous media: new possibilities and applications ; Author(s): Zhdanov, Dmitry V.; Zadkov, Victor N.; Source: NEW JOURNAL OF PHYSICS Volume: 11 Article Number: 105041 DOI: 10.1088/13672630/11/10/105041 Published: OCT 30 2009 Title: Matrix-isolation and ab initio study of HXeCCH complexed with acetylene ; Author(s): Domanskaya, Alexandra; Kobzarenko, Alexey V.; Tsivion, Ehud; et al.; Source: CHEMICAL PHYSICS LETTERS Volume: 481 Issue: 1-3 Pages: 83-87 DOI: 10.1016/j.cplett.2009.09.072 Published: OCT 19 2009 Title: Lineshape analysis of stimulated Raman spectra of the near-nozzle region of free jet expansions ; Author(s): Ramos, Angel; Santos, Julio; Abad, Laura; et al.; Source: JOURNAL OF RAMAN SPECTROSCOPY Volume: 40 Issue: 9 Pages: 1249-1256 DOI: 10.1002/jrs.2274 Published: SEP 2009 Title: Noble-Gas Hydrides: New Chemistry at Low Temperatures ; Author(s): Khriachtchev, Leonid; Raesaenen, Markku; Gerber, R. Benny; Source: ACCOUNTS OF CHEMICAL RESEARCH Volume: 42 Issue: 1 Pages: 183-191 DOI: 10.1021/ar800110q Published: JAN 2009 Title: Intermolecular interactions involving noble-gas hydrides: Where the blue shift of vibrational frequency is a normal effect ; Author(s): Lignell, Antti; Khriachtchev, Leonid; Source: JOURNAL OF MOLECULAR STRUCTURE Volume: 889 Issue: 1-3 Pages: 1-11 DOI: 10.1016/j.molstruc.2008.07.010 Published: OCT 29 2008 Title: Predicted stability of the organo-xenon compound HXeCCH above the cryogenic range ; Author(s): Tsivion, Ehud; Zilberg, Shmuel; Gerber, R. Benny; Source: CHEMICAL PHYSICS LETTERS Volume: 460 Issue: 1-3 Pages: 23-26 DOI: 10.1016/j.cplett.2008.05.032 Published: JUL 20 2008 Title: Directional states of symmetric-top molecules produced by combined static and radiative electric fields ; Author(s): Haertelt, Marko; Friedrich, Bretislav; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 22 Article Number: 224313 DOI: 10.1063/1.2929850 Published: JUN 14 2008 Title: Generation of the organo-rare gas dications HCCRg(2+) (Rg = Ar and Kr) in the reaction of acetylene dications with rare gases ; Author(s): Ascenzi, Daniela; Tosi, Paolo; Roithova, Jana; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 10 Issue: 47 Pages: 7121-7128 DOI: 10.1039/b810398d Published: 2008 53. Fragmentation dynamics of size selected pyrrole clusters after electron impact ionization: Forming a solvated dimer ion core. V. Profant, V. Poterya, M. Fárník, P. Slavíček, U. Buck, J. Phys. A 111 (2007) 12477. IF 3,333, počet citací (počet citací s vyloučením autocitací): 11/6 Citováno v: Title: A theoretical study of N-H center dot center dot center dot pi H-bond interaction of pyrrole: from clusters to the liquid ; Author(s): Gao, Wei; Feng, Huajie; Xuan, Xiaopeng; et al.; Source: MOLECULAR PHYSICS Volume: 110 Issue: 18 Pages: 2151-2161 DOI: 10.1080/00268976.2012.666277 Published: 2012 Title: Effects of Charge Localization on the Orbital Energies of Bithiophene Clusters ; Author(s): Madison, Tamika A.; Hutchison, Geoffrey R.; Source: JOURNAL OF PHYSICAL 39
CHEMISTRY C Volume: 115 Issue: 35 Pages: 17558-17563 Published: SEP 8 2011
DOI: 10.1021/jp2047085
Title: Fragmentation of size-selected Xe clusters: Why does the monomer ion channel dominate the Xe-n and Kr-n ionization? ; Author(s): Poterya, Viktoriya; Farnik, Michal; Buck, Udo; et al.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 280 Issue: 1-3 Pages: 78-84 DOI: 10.1016/j.ijms.2008.07.024 Published: FEB 1 2009 Title: Excited-state non-adiabatic dynamics simulations of pyrrole ; Author(s): Vazdar, Mario; Eckert-Maksic, Mirjana; Barbatti, Mario; et al.; Source: MOLECULAR PHYSICS Volume: 107 Issue: 8-12 Pages: 845-854 DOI: 10.1080/00268970802665639 Published: 2009 Title: Tracing dynamic self-disassociation behavior of pyrrole with novel T-shaped hydrogen bonding ; Author(s): Sun, Shengtong; Tang, Hui; Wu, Peiyi; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 35 Pages: 7611-7618 DOI: 10.1039/b906773f Published: 2009 Title: N-H center dot center dot center dot pi interactions in pyrroles: systematic trends from the vibrational spectroscopy of clusters ; Author(s): Dauster, Ingo; Rice, Corey A.; Zielke, Philipp; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 10 Issue: 19 Pages: 2827-2835 DOI: 10.1039/b717823a Published: 2008 54. Experimental and theoretical study of the pyrrole cluster photochemistry: Closing the ps* dissociation pathway by complexation. V. Profant, V. Poterya, M. Fárník, P. Slavíček, U. Buck, J. Chem. Phys., 127 (2007) 064306. IF 3,333, počet citací (počet citací s vyloučením autocitací): 25/17 Citováno v: Title: Photodissociation of pyrrole-ammonia clusters below 218 nm: Quenching of statistical decomposition pathways under clustering conditions ; Author(s): Rodriguez, J. D.; Gonzalez, M. G.; Rubio-Lago, L.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 9 Article Number: 094305 DOI: 10.1063/1.4749384 Published: SEP 7 2012 Title: Femtosecond Multiphoton Ionization of Pyrrole ; Author(s): Liu, Benkang; Wang, Yanqiu; Wang, Li; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 1 Pages: 111-118 DOI: 10.1021/jp209211s Published: JAN 12 2012 Title: Ultrafast Dynamics of UV-Excited Imidazole ; Author(s): Crespo-Otero, Rachel; Barbatti, Mario; Yu, Hui; et al.; Source: CHEMPHYSCHEM Volume: 12 Issue: 17 Pages: 3365-3375 DOI: 10.1002/cphc.201100453 Published: DEC 9 2011 Title: Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole ; Author(s): Faraji, S.; Vazdar, M.; Reddy, V. Sivaranjana; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 15 Article Number: 154310 DOI: 10.1063/1.3651536 Published: OCT 21 2011 Title: Hole-Burning Spectra of m-Fluorophenol/Ammonia (1:3) Clusters and Their Excited State Hydrogen Transfer Dynamics ; Author(s): Tsuji, Norihiro; Ishiuchi, Shun-ichi; Jouvet, Christophe; et al.; Source: CHEMPHYSCHEM Volume: 12 Issue: 10 Special Issue: SI Pages: 1928-1934 DOI: 10.1002/cphc.201100102 Published: JUL 11 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Photodissociation of pyrrole-ammonia clusters by velocity map imaging: mechanism for the H-atom transfer reaction ; Author(s): Rubio-Lago, L.; Amaral, G. A.; Oldani, A. N.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 3 Pages: 1082-1091 DOI: 10.1039/c0cp01442g Published: 2011 Title: Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy ; Author(s): Barbatti, Mario; Pittner, Jiri; Pederzoli, Marek; et al.; Source: CHEMICAL PHYSICS Volume: 375 Issue: 1 Pages: 26-34 DOI: 40
10.1016/j.chemphys.2010.07.014 Published: SEP 14 2010 Title: pi sigma* excited states in molecular photochemistry ; Author(s): Ashfold, Michael N. R.; King, Graeme A.; Murdock, Daniel; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 6 Pages: 1218-1238 DOI: 10.1039/b921706a Published: 2010 Title: Photostability of amino acids: photodissociation dynamics of phenylalanine chromophores ; Author(s): Tseng, Chien-Ming; Lin, Ming-Fu; Yang, Yi Lin; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 19 Pages: 49894995 DOI: 10.1039/b925338f Published: 2010 Title: Comparison of the resonance-enhanced multiphoton ionization spectra of pyrrole and 2,5-dimethylpyrrole: Building toward an understanding of the electronic structure and photochemistry of porphyrins ; Author(s): Beames, Joseph M.; Nix, Michael G. D.; Hudson, Andrew J.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 17 Article Number: 174305 DOI: 10.1063/1.3257681 Published: NOV 7 2009 Title: Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole ; Author(s): Sellner, Bernhard; Barbatti, Mario; Lischka, Hans; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 2 Article Number: 024312 DOI: 10.1063/1.3175799 Published: JUL 14 2009 Title: Photodissociation Dynamics of N-Methylindole, N-Methylpyrrole, and Anisole ; Author(s): Tseng, Chien-Ming; Lee, Yuan T.; Ni, Chi-Kung; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 16 Pages: 3881-3885 DOI: 10.1021/jp8100305 Published: APR 23 2009 Title: Excited-state non-adiabatic dynamics simulations of pyrrole ; Author(s): Vazdar, Mario; Eckert-Maksic, Mirjana; Barbatti, Mario; et al.; Source: MOLECULAR PHYSICS Volume: 107 Issue: 8-12 Pages: 845-854 DOI: 10.1080/00268970802665639 Published: 2009 Title: Tracing dynamic self-disassociation behavior of pyrrole with novel T-shaped hydrogen bonding ; Author(s): Sun, Shengtong; Tang, Hui; Wu, Peiyi; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 35 Pages: 7611-7618 DOI: 10.1039/b906773f Published: 2009 Title: Cluster-controlled photofragmentation: The case of the Xe-pyrrole cluster ; Author(s): Lipciuc, M. Laura; Wang, Fengyan; Yang, Xueming; et al.; Source: CHEMPHYSCHEM Volume: 9 Issue: 13 Pages: 1838-1841 DOI: 10.1002/cphc.200800288 Published: SEP 15 2008 Title: N-H center dot center dot center dot pi interactions in pyrroles: systematic trends from the vibrational spectroscopy of clusters ; Author(s): Dauster, Ingo; Rice, Corey A.; Zielke, Philipp; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 10 Issue: 19 Pages: 2827-2835 DOI: 10.1039/b717823a Published: 2008 55. Solvent relaxation in the hydrophobic backbone region of the phospholipid bilayer probed by n-AS dyes. J. Sýkora, P. Slavíček, P. Jungwirth, M. Hof, J. Phys. Chem. B 111 (2007) 5869. IF 3,696, počet citací (počet citací s vyloučením autocitací): 16/16 Citováno v: Title: Solute and Solvent Dynamics in Confined Equal-Sized Aqueous Environments of Charged and Neutral Reverse Micelles: A Combined Dynamic Fluorescence and All-Atom Molecular Dynamics Simulation Study ; Author(s): Guchhait, Biswajit; Biswas, Ranjit; Ghorai, Pradip K.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 117 Issue: 12 Pages: 3345-3361 DOI: 10.1021/jp310285k Published: MAR 28 2013 Title: Water Gradient in the Membrane Water Interface: A Time-Resolved Study of the Series of n-(9-Anthroyloxy) Stearic Acids Incorporated in AOT/Water/iso-octane Reverse Micelles ; Author(s): Vincent, Michel; Gallay, Jacques; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 5 Pages: 1687-1699 DOI: 10.1021/jp209419y Published: FEB 9 2012 41
Title: Supported Phospholipid Membranes Formation at a Gel Electrode and Transport of Divalent Cations across them ; Author(s): Navratil, Tomas; Sestakova, Ivana; Marecek, Vladimir; Source: INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE Volume: 6 Issue: 12 Pages: 6032-6046 Published: DEC 2011 Title: Oxidized Phosphatidylcholines Facilitate Phospholipid Flip-Flop in Liposomes ; Author(s): Volinsky, Roman; Cwiklik, Lukasz; Jurkiewicz, Piotr; et al.; Source: BIOPHYSICAL JOURNAL Volume: 101 Issue: 6 Pages: 1376-1384 DOI: 10.1016/j.bpj.2011.07.051 Published: SEP 21 2011 Title: The effect of membrane fluidity on FRET parameters: an energy transfer study inside small unilamellar vesicle ; Author(s): Ghatak, Chiranjib; Rao, Vishal Govind; Pramanik, Rajib; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 9 Pages: 3711-3720 DOI: 10.1039/c0cp01925a Published: 2011 Title: Fluorescence Spectroscopy as a Tool for Investigating the Self-Organized Polyelectrolyte Systems ; Author(s): Prochazka, Karel; Limpouchova, Zuzana; Uhlik, Filip; et al.; Source: SELF ORGANIZED NANOSTRUCTURES OF AMPHIPHILIC BLOCK COPOLYMERS I Book Series: Advances in Polymer Science Volume: 241 Pages: 187249 DOI: 10.1007/12_2010_56 Published: 2011 Title: Numerical studies of the membrane fluorescent dyes dynamics in ground and excited states ; Author(s): Barucha-Kraszewska, Justyna; Kraszewski, Sebastian; Jurkiewicz, Piotr; et al.; Source: BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES Volume: 1798 Issue: 9 Pages: 1724-1734 DOI: 10.1016/j.bbamem.2010.05.020 Published: SEP 2010 Title: Electrochemical Measurements on Supported Phospholipid Bilayers: Preparation, Properties and Ion Transport Using Incorporated Ionophores ; Author(s): Navratil, Tomas; Sestakova, Ivana; Stulik, Karel; et al.; Source: ELECTROANALYSIS Volume: 22 Issue: 17-18 Pages: 2043-2050 DOI: 10.1002/elan.201000061 Published: SEP 2010 Title: Electronic Excited-State Behavior of Rhodamine 3B in AOT Reverse Micelles Sensing Contact Ion Pair to Solvent Separated Ion Pair Interconversion ; Author(s): Ferreira, Jose A. B.; Costa, Silvia M. B.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 32 Pages: 10417-10426 DOI: 10.1021/jp100571t Published: AUG 19 2010 Title: Profiling of dynamics in protein-lipid-water systems: a time-resolved fluorescence study of a model membrane protein with the label BADAN at specific membrane depths ; Author(s): Koehorst, Rob B. M.; Laptenok, Sergey; van Oort, Bart; et al.; Source: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS Volume: 39 Issue: 4 Special Issue: SI Pages: 647-656 DOI: 10.1007/s00249-009-0538-6 Published: MAR 2010 Title: Transport of Cadmium Ions across Model Supported Phospholipid Membranes ; Author(s): Navratil, Tomas; Sestakova, Ivana; Marecek, Vladimir; et al.; Source: MODERN ELECTROCHEMICAL METHODS XXX Pages: 119-123 Published: 2010 Title: Localisation of BODIPY-labelled phosphatidylcholines in lipid bilayers ; Author(s): Sachl, Radek; Boldyrev, Ivan; Johansson, Lennart B. A.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 23 Pages: 6027-6034 DOI: 10.1039/b926953c Published: 2010 Title: Solvent relaxation studies applied to stimuli-responsive core-shell nanoparticles ; Author(s): Prochazka, Karel; Matejicek, Pavel; Stepanek, Miroslav; et al.; Source: SINGLE MOLECULE SPECTROSCOPY AND IMAGING III Book Series: Proceedings of SPIE Volume: 7571 Article Number: 757104 DOI: 10.1117/12.842172 Published: 2010 Title: Nanoscopic description of biomembrane electrostatics: results of molecular dynamics simulations and fluorescence probing ; Author(s): Demchenko, Alexander P.; Yesylevskyy, Semen O.; Source: CHEMISTRY AND PHYSICS OF LIPIDS Volume: 160 Issue: 2 Pages: 63-84 DOI: 10.1016/j.chemphyslip.2009.05.002 Published: AUG 2009 Title: Monitoring Biophysical Properties of Lipid Membranes by Environment-Sensitive Fluorescent Probes ; Author(s): Demchenko, Alexander P.; Mely, Yves; Duportail, Guy; et al.; Source: BIOPHYSICAL JOURNAL Volume: 96 Issue: 9 Pages: 3461-3470 DOI: 42
10.1016/j.bpj.2009.02.012 Published: MAY 6 2009 Title: Excited state proton transfer and solvent relaxation of a 3-hydroxyflavone probe in lipid bilayers ; Author(s): Das, Ranjan; Klymchenko, Andrey S.; Duportail, Guy; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 112 Issue: 38 Pages: 11929-11935 DOI: 10.1021/jp804956u Published: SEP 25 2008 56. Glycine in electronically excited state: Ab Initio Electronic Structure and Dynamical Calculations. E. Muchová, P. Slavíček, A. L. Sobolewski, P. Hobza, J. Phys. Chem. A, 111 (2007) 5259. IF 2,946, počet citací (počet citací s vyloučením autocitací): 8/5 Citováno v: Title: Nonadiabatic Decomposition of Gas-Phase RDX through Conical Intersections: An ONIOM-CASSCF Study ; Author(s): Bhattacharya, A.; Bernstein, E. R.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 17 Pages: 4135-4147 DOI: 10.1021/jp109152p Published: MAY 5 2011 Title: First principles study of photostability within hydrogen-bonded amino acids ; Author(s): Marazzi, Marco; Sancho, Unai; Castano, Obis; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 17 Pages: 7805-7811 DOI: 10.1039/c0cp02554b Published: 2011 Title: Conformation specific and charge directed reactivity of radical cation intermediates of alpha-substituted (amino, hydroxy, and keto) bioactive carboxylic acids ; Author(s): Bhattacharya, Atanu; Shin, Joong-Won; Clawson, Keven J.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 33 Pages: 9700-9712 DOI: 10.1039/c003416a Published: 2010 Title: Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method ; Author(s): Eckert-Maksic, Mirjana; Vazdar, Mario; Ruckenbauer, Matthias; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 39 Pages: 12719-12726 DOI: 10.1039/c0cp00174k Published: 2010 Title: Computational studies of the photophysics of neutral and zwitterionic glycine in an aqueous environment: The glycine-(H(2)O)(2) cluster ; Author(s): Sobolewski, Andrzej L.; Domcke, Wolfgang; Source: CHEMICAL PHYSICS LETTERS Volume: 457 Issue: 4-6 Pages: 404-407 DOI: 10.1016/j.cplett.2008.04.017 Published: MAY 27 2008 57. Photodissociation of hydrogen halildes on free ice nanoparticles. V. Poteryia, M. Fárník, P. Slavíček, U. Buck, V. V. Kresin, J. Chem. Phys. 126 (2007). 071101 IF 3,333, počet citací (počet citací s vyloučením autocitací): 19/9 Citováno v: Title: On the nature and signatures of the solvated electron in water ; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 Title: Cluster cross sections from pickup measurements: Are the established methods consistent? ; Author(s): Fedor, J.; Poterya, V.; Pysanenko, A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 10 Article Number: 104305 DOI: 10.1063/1.3633474 Published: SEP 14 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Multiconfiguration time-dependent Hartree and classical dynamics studies of the photodissociation of HF and HCl molecules adsorbed on ice: Extension to three dimensions ; Author(s): Woittequand, S.; Toubin, C.; Monnerville, M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 19 Article Number: 194303 DOI: 10.1063/1.3263605 Published: NOV 21 2009 43
Title: Photochemistry and solvation of HI(H2O)(n) clusters: Evidence of biradical formation ; Author(s): Hydutsky, Darren P.; Bianco, Nicholas J.; Castleman, A. W., Jr.; Source: CHEMICAL PHYSICS LETTERS Volume: 476 Issue: 1-3 Pages: 15-18 DOI: 10.1016/j.cplett.2009.05.005 Published: JUL 7 2009 Title: Inter-layer proton transfer with a heterogeneous reaction on ice surface ; Author(s): Yoon, Yeohoon; Shin, Seokmin; Source: CHEMICAL PHYSICS LETTERS Volume: 453 Issue: 1-3 Pages: 45-48 DOI: 10.1016/j.cplett.2008.01.027 Published: FEB 20 2008 Title: Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice ; Author(s): Woittequand, S.; Duflot, D.; Monnerville, M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164717 DOI: 10.1063/1.2799519 Published: OCT 28 2007 Title: Photodissociation of HBr molecules in clusters: from rare gas clusters to water nanoparticles ; Author(s): Farnik, M.; Buck, Udo; Source: PHYSICA SCRIPTA Volume: 76 Issue: 3 Pages: C73-C78 DOI: 10.1088/0031-8949/76/3/N11 Published: SEP 2007 Title: Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters ; Author(s): Sobolewski, Andrzej L.; Domcke, Wolfgang; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 9 Issue: 29 Pages: 3818-3829 DOI: 10.1039/b704066k Published: 2007 58. Multicentered Valence Electron Effective Potentials for ground and excited electronic states. P. Slavíček, T. J. Martínez, Journal of Chemical Physics 124 (2006) 084107. IF 3,333, počet citací (počet citací s vyloučením autocitací): 23/20 Citováno v: Title: Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory ; Author(s): Knizia, Gerald; Chan, Garnet Kin-Lic; Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 9 Issue: 3 Pages: 1428-1432 DOI: 10.1021/ct301044e Published: MAR 2013 Title: Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs ; Author(s): Chaudret, Robin; Parks, Jerry M.; Yang, Weitao; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 4 Article Number: 045102 DOI: 10.1063/1.4772182 Published: JAN 28 2013 Title: Pseudopotentials for hybridized carbon atoms ; Author(s): Drujon, J.; Carissan, Y.; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 34 Issue: 1 Pages: 49-59 DOI: 10.1002/jcc.23104 Published: JAN 5 2013 Title: UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions ; Author(s): Plasser, Felix; Aquino, Adelia J. A.; Hase, William L.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 46 Pages: 11151-11160 DOI: 10.1021/jp304725r Published: NOV 22 2012 Title: Dynamic QM/MM: A Hybrid Approach to Simulating Gas-Liquid Interactions ; Author(s): Yockel, Scott; Schatz, George C.; Source: MULTISCALE MOLECULAR METHODS IN APPLIED CHEMISTRY Book Series: Topics in Current Chemistry Volume: 307 Pages: 43-67 DOI: 10.1007/128_2011_130 Published: 2012 Title: Nonadiabatic Quantum Chemistry-Past, Present, and Future ; Author(s): Yarkony, David R.; Source: CHEMICAL REVIEWS Volume: 112 Issue: 1 Pages: 481-498 DOI: 10.1021/cr2001299 Published: JAN 2012 Title: Critical Investigation on the Pseudobond Approach for QM/MM and Fragment-Based QM Methods ; Author(s): Exner, Thomas E.; Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Volume: 111 Issue: 5 Pages: 1002-1012 DOI: 10.1002/qua.22473 Published: APR 2011 Title: Link atom bond length effect in ONIOM excited state calculations ; Author(s): Caricato, Marco; Vreven, Thom; Trucks, Gary W.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 5 Article Number: 054104 DOI: 10.1063/1.3474570 44
Published: AUG 7 2010 Title: Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: First-principles free energy and entropy calculations ; Author(s): Maurer, Patrick; Iftimie, Radu; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 7 Article Number: 074112 DOI: 10.1063/1.3317398 Published: FEB 21 2010 Title: Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods ; Author(s): Tu, Yaoquan; Laaksonen, Aatto; Source: ADVANCES IN QUANTUM CHEMISTRY, VOL 59: COMBINING QUANTUM MECHANICS AND MOLECULAR MECHANICS - SOME RECENT PROGRESSES IN QM/MM METHODS Book Series: Advances in Quantum Chemistry Volume: 59 Pages: 1-15 DOI: 10.1016/S0065-3276(10)59001-4 Published: 2010 Title: Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations ; Author(s): Komin, Sittipong; Sebastiani, Daniel; Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 5 Issue: 6 Pages: 1490-1498 DOI: 10.1021/ct800525u Published: JUN 2009 Title: Partitioning scheme for density functional calculations of extended systems ; Author(s): He, Jiangping; Di Paola, C.; Kantorovich, L.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 14 Article Number: 144104 DOI: 10.1063/1.3106661 Published: APR 14 2009 Title: Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes ; Author(s): Hu, Hao; Yang, Weitao; Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 898 Issue: 1-3 Pages: 17-30 DOI: 10.1016/j.theochem.2008.12.025 Published: MAR 30 2009 Title: Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics ; Author(s): Virshup, Aaron M.; Punwong, Chutintorn; Pogorelov, Taras V.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 113 Issue: 11 Pages: 3280-3291 DOI: 10.1021/jp8073464 Published: MAR 19 2009 Title: QM/MM Methods for Biomolecular Systems ; Author(s): Senn, Hans Martin; Thiel, Walter; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 48 Issue: 7 Pages: 1198-1229 DOI: 10.1002/anie.200802019 Published: 2009 Title: Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory ; Author(s): Sumner, Isaiah; Iyengar, Srinivasan S.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 5 Article Number: 054109 DOI: 10.1063/1.2956496 Published: AUG 7 2008 Title: Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods ; Author(s): Hu, Hao; Yang, Weitao; Source: ANNUAL REVIEW OF PHYSICAL CHEMISTRY Book Series: Annual Review of Physical Chemistry Volume: 59 Pages: 573-601 DOI: 10.1146/annurev.physchem.59.032607.093618 Published: 2008 Title: Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: A design-carbon atom with five valence electrons ; Author(s): Xiao, Chuanyun; Zhang, Yingkai; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 12 Article Number: 124102 DOI: 10.1063/1.2774980 Published: SEP 28 2007 Title: YinYang atom: A simple combined ab initio quantum mechanical molecular mechanical model ; Author(s): Shao, Yihan; Kong, Jing; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 18 Pages: 3661-3671 DOI: 10.1021/jp067307q Published: MAY 10 2007 Title: QM/MM methods for biological systems ; Author(s): Senn, Hans Martin; Thiel, Walter; Source: ATOMISTIC APPROACHES IN MODERN BIOLOGY: FROM QUANTUM 45
CHEMISTRY TO MOLECULAR SIMULATIONS Book Series: Topics in Current Chemistry Volume: 268 Pages: 173-290 DOI: 10.1007/128_2006_084 Published: 2007 59. Photodissociation of HBr on the surface of Arn clusters at 193 nm. M. Fárník, N. H. Nahler, U. Buck, P. Slavíček, P. Jungwirth, Chem. Phys. 315 (2005)161. IF 1,896, počet citací (počet citací s vyloučením autocitací): 18/7 Citováno v: Title: On the nature and signatures of the solvated electron in water ; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 Title: Cluster cross sections from pickup measurements: Are the established methods consistent? ; Author(s): Fedor, J.; Poterya, V.; Pysanenko, A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 10 Article Number: 104305 DOI: 10.1063/1.3633474 Published: SEP 14 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Optical spectroscopy of potassium-doped argon clusters. Experiments and quantumchemistry calculations ; Author(s): Nagl, Johann; Hauser, Andreas W.; Auboeck, Gerald; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 49 Pages: 12386-12397 DOI: 10.1021/jp075951e Published: DEC 13 2007 Title: Photodissociation of HBr molecules in clusters: from rare gas clusters to water nanoparticles ; Author(s): Farnik, M.; Buck, Udo; Source: PHYSICA SCRIPTA Volume: 76 Issue: 3 Pages: C73-C78 DOI: 10.1088/0031-8949/76/3/N11 Published: SEP 2007 Title: Oriented xenon hydride molecules in the gas phase ; Author(s): Buck, Udo; Farnik, Michal; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 25 Issue: 4 Pages: 583-612 DOI: 10.1080/01442350600847746 Published: OCT-DEC 2006 Title: The far from equilibrium structure of argon clusters doped with krypton or xenon ; Author(s): Lindblad, A; Bergersen, H; Rander, T; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 16 Pages: 1899-1905 DOI: 10.1039/b517083d Published: 2006 60. Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aquaeous solvation of N2,O2,O3,OH,H2O,HO2, and H2O2. R. Vácha, P. Slavíček, M. Mucha, B. J. Finlayson-Pitts, P. Jungwirth, J. Phys. Chem. A 108 (2004) 11573. IF 2,946, počet citací (počet citací s vyloučením autocitací): 59/58 Citováno v: Title: Water Evaporation: A Transition Path Sampling Study ; Author(s): Varilly, Patrick; Chandler, David; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 117 Issue: 5 Pages: 1419-1428 DOI: 10.1021/jp310070y Published: FEB 7 2013 Title: Molecular simulations of green leaf volatiles and atmospheric oxidants on air/water interfaces ; Author(s): Liyana-Arachchi, Thilanga P.; Stevens, Christopher; Hansel, Amie K.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 15 Issue: 10 Pages: 3583-3592 DOI: 10.1039/c3cp44090g Published: 2013 Title: Ice growth from supercooled aqueous solutions of reactive oxygen species ; Author(s): Liyana-Arachchi, Thilanga P.; Valsaraj, Kalliat T.; Hung, Francisco R.; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 132 Issue: 1 Article Number: 1309 DOI: 10.1007/s00214-012-1309-5 Published: JAN 2013 Title: Nitrogen dioxide at the air-water interface: trapping, absorption, and solvation in the bulk and at the surface ; Author(s): Murdachaew, Garold; Varner, Mychel E.; Phillips, Leon F.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 15 Issue: 1 46
Pages: 204-212 DOI: 10.1039/c2cp42810e Published: 2013 Title: Tracking all-vapor instant gas-hydrate formation and guest molecule populations: A possible probe for molecules trapped in water nanodroplets ; Author(s): Uras-Aytemiz, Nevin; Cwiklik, Lukasz; Devlin, J. Paul; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 20 Article Number: 204501 DOI: 10.1063/1.4767370 Published: NOV 28 2012 Title: Ice Growth from Supercooled Aqueous Solutions of Benzene, Naphthalene, and Phenanthrene ; Author(s): Liyana-Arachchi, Thilanga P.; Valsaraj, Kalliat T.; Hung, Francisco R.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 33 Pages: 8539-8546 DOI: 10.1021/jp304921c Published: AUG 23 2012 Title: Reactivity of Volatile Organic Compounds at the Surface of a Water Droplet ; Author(s): Martins-Costa, Marilia T. C.; Anglada, Josep M.; Francisco, Joseph S.; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 28 Pages: 11821-11827 DOI: 10.1021/ja304971e Published: JUL 18 2012 Title: Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces Coated with Surfactants: A Molecular Simulation Study ; Author(s): Liyana-Arachchi, Thilanga P.; Valsaraj, Kalliat T.; Hung, Francisco R.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 10 Pages: 2519-2528 DOI: 10.1021/jp3002417 Published: MAR 15 2012 Title: Atmospheric Photosensitized Heterogeneous and Multiphase Reactions: From Outdoors to Indoors ; Author(s): Alvarez, Elena Gomez; Wortham, Henri; Strekowski, Rafal; et al.; Source: ENVIRONMENTAL SCIENCE & TECHNOLOGY Volume: 46 Issue: 4 Pages: 1955-1963 DOI: 10.1021/es2019675 Published: FEB 21 2012 Title: An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water ; Author(s): Moin, Syed Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; et al.; Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 980 Pages: 15-22 DOI: 10.1016/j.comptc.2011.11.006 Published: JAN 15 2012 Title: Interaction of naphthalene derivatives with lipids in membranes studied by the H-1nuclear Overhauser effect and molecular dynamics simulation ; Author(s): Shintani, Megumi; Matsuo, Yushi; Sakuraba, Shun; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 40 Pages: 14049-14060 DOI: 10.1039/c2cp41984j Published: 2012 Title: Femtosecond timescale deactivation of electronically excited peroxides at ice surfaces ; Author(s): Shemesh, Dorit; Gerber, R. Benny; Source: MOLECULAR PHYSICS Volume: 110 Issue: 9-10 Special Issue: SI Pages: 605-617 DOI: 10.1080/00268976.2012.666279 Published: 2012 Title: Reactivity of Atmospherically Relevant Small Radicals at the Air-Water Interface ; Author(s): Martins-Costa, Marilia T. C.; Anglada, Josep M.; Francisco, Joseph S.; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 51 Issue: 22 Pages: 5413-5417 DOI: 10.1002/anie.201200656 Published: 2012 Title: Molecular Simulation Study of the Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces ; Author(s): Liyana-Arachchi, Thilanga P.; Valsaraj, Kalliat T.; Hung, Francisco R.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 33 Pages: 9226-9236 DOI: 10.1021/jp205246z Published: AUG 25 2011 Title: Flexible H2O2 in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations ; Author(s): Thuermer, Stephan; Seidel, Robert; Winter, Bernd; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 23 Pages: 62396249 DOI: 10.1021/jp111674s Published: JUN 16 2011 Title: Analysis of the Subcritical Carbon Dioxide-Water Interface ; Author(s): Zhang, Hui; Singer, Sherwin J.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 23 Pages: 6285-6296 DOI: 10.1021/jp200190k Published: JUN 16 2011
47
Title: Structure, Stability, and Dynamics of Hydrogen Polyoxides ; Author(s): Martins-Costa, Marilia; Anglada, Josep M.; Ruiz-Lopez, Manuel F.; Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Volume: 111 Issue: 7-8 Special Issue: SI Pages: 15431554 DOI: 10.1002/qua.22695 Published: JUN-JUL 2011 Title: Chilling Out: A Cool Aqueous Environment Promotes the Formation of Gas-Surface Complexes ; Author(s): Ota, Stephanie T.; Richmond, Geraldine L.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 133 Issue: 19 Pages: 7497-7508 DOI: 10.1021/ja201027k Published: MAY 18 2011 Title: Effect of Solvation on the Oxygen Reduction Reaction on Pt Catalyst ; Author(s): Walch, Stephen P.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115 Issue: 15 Pages: 7377-7391 DOI: 10.1021/jp106497h Published: APR 21 2011 Title: Protonation of Water Clusters Induced by Hydroperoxyl Radical Surface Adsorption ; Author(s): Torrent-Sucarrat, Miquel; Ruiz-Lopez, Manuel F.; Martins-Costa, Marilia; et al.; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 17 Issue: 18 Pages: 50765085 DOI: 10.1002/chem.201002706 Published: APR 2011 Title: Hemibonding between Hydroxyl Radical and Water ; Author(s): Chipman, Daniel M.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 7 Pages: 11611171 DOI: 10.1021/jp110238v Published: FEB 24 2011 Title: The kinetics and mechanism of an aqueous phase isoprene reaction with hydroxyl radical ; Author(s): Huang, D.; Zhang, X.; Chen, Z. M.; et al.; Source: ATMOSPHERIC CHEMISTRY AND PHYSICS Volume: 11 Issue: 15 Pages: 7399-7415 DOI: 10.5194/acp-11-7399-2011 Published: 2011 Title: Molecular dynamic simulation of dicarboxylic acid coated aqueous aerosol: structure and processing of water vapor ; Author(s): Ma, Xiaofei; Chakraborty, Purnendu; Henz, Brian J.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 20 Pages: 9374-9384 DOI: 10.1039/c0cp01923b Published: 2011 Title: Evidence of the water-cage effect on the photolysis of NO3- and FeOH2+ Implications of this effect and of H2O2 surface accumulation on photochemistry at the air-water interface of atmospheric droplets ; Author(s): Nissenson, P.; Dabdub, D.; Das, R.; et al.; Source: ATMOSPHERIC ENVIRONMENT Volume: 44 Issue: 38 Pages: 4859-4866 DOI: 10.1016/j.atmosenv.2010.08.035 Published: DEC 2010 Title: Computational Investigation of the Influence of Surfactants on the Air-Water Interfacial Behavior of Polycylic Aromatic Hydrocarbons ; Author(s): Wick, Collin D.; Chen, Bin; Valsaraj, Kalliat T.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 114 Issue: 34 Pages: 14520-14527 DOI: 10.1021/jp1039578 Published: SEP 2 2010 Title: Role of Dissolved Gas in Optical Breakdown of Water: Differences between Effects Due to Helium and Other Gases ; Author(s): Bunkin, N. F.; Ninham, B. W.; Babenko, V. A.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 23 Pages: 7743-7752 DOI: 10.1021/jp101657f Published: JUN 17 2010 Title: Adsorption and Reaction of Trace Gas-Phase Organic Compounds on Atmospheric Water Film Surfaces: A Critical Review ; Author(s): Donaldson, D. J.; Valsaraj, Kalliat T.; Source: ENVIRONMENTAL SCIENCE & TECHNOLOGY Volume: 44 Issue: 3 Pages: 865-873 DOI: 10.1021/es902720s Published: FEB 1 2010 Title: Free Energy Profiles of Amino Acid Side Chain Analogs Near Water-Vapor Interface Obtained Via MD Simulations ; Author(s): Shaytan, Alexey K.; Ivanov, Victor A.; Shaitan, Konstantin V.; et al.; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 31 Issue: 1 Pages: 204-216 DOI: 10.1002/jcc.21267 Published: JAN 15 2010 Title: An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds ; Author(s): Kolb, C. E.; Cox, R. A.; Abbatt, J. P. D.; et al.; Source: ATMOSPHERIC CHEMISTRY AND PHYSICS Volume: 10 Issue: 21 Pages: 10561-10605 DOI: 10.5194/acp-10-10561-2010 Published: 2010
48
Title: Trace gas adsorption thermodynamics at the air-water interface: Implications in atmospheric chemistry ; Author(s): Valsaraj, Kalliat T.; Source: PURE AND APPLIED CHEMISTRY Volume: 81 Issue: 10 Pages: 1889-1901 DOI: 10.1351/PAC-CON-08-0706 Published: OCT 2009 Title: H2O2 adsorption on the ice Ih surface. Theoretical study with systematic assessment of the orientation isomerism of the hydrogen bond network ; Author(s): Ignatov, Stanislav K.; Razuvaev, Alexey G.; Sennikov, Petr G.; et al.; Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 908 Issue: 1-3 Pages: 47-54 DOI: 10.1016/j.theochem.2009.05.003 Published: AUG 30 2009 Title: OH center dot N-2 and SH center dot N-2 radical-molecule van der Waals complex ; Author(s): Du, Shiyu; Francisco, Joseph S.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 6 Article Number: 064307 DOI: 10.1063/1.3204980 Published: AUG 14 2009 Title: Absorption of Inhaled NO2 ; Author(s): Enami, Shinichi; Hoffmann, Michael R.; Colussi, A. J.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 113 Issue: 23 Pages: 7977-7981 DOI: 10.1021/jp902667x Published: JUN 11 2009 Title: Liquid microjet for photoelectron spectroscopy ; Author(s): Winter, Bernd; Source: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION AACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT Volume: 601 Issue: 1-2 Special Issue: SI Pages: 139-150 DOI: 10.1016/j.nima.2008.12.108 Published: MAR 21 2009 Title: General discussion ; Author(s): Finney; Jungwirth; Bako; et al.; Source: FARADAY DISCUSSIONS Volume: 141 Pages: 81-98 Published: 2009 Title: O-2((1)Delta) quenching mechanism in Cl-2/basic hydrogen peroxide(basic deuterium peroxide) gas/liquid reaction and the determination of O-2((1)Delta)/BHP(BDP) interface free energy ; Author(s): Shi, Wenbo; Deng, Liezheng; Du, Shuyan; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 25 Pages: 9412-9417 DOI: 10.1021/jp8005348 Published: JUN 26 2008 Title: Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces ; Author(s): Vacha, Robert; Cwiklik, Lukasz; Rezac, Jan; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 22 Pages: 4942-4950 DOI: 10.1021/jp711813p Published: JUN 5 2008 Title: The study of dynamically averaged vibrational spectroscopy of atmospherically relevant clusters using ab initio molecular dynamics in conjunction with quantum wavepackets ; Author(s): Iyengar, Srinivasan S.; Li, Xiaohu; Sumner, Isaiah; Source: ADVANCES IN QUANTUM CHEMISTRY, VOL 55: APPLICATIONS OF THEORETICAL METHODS TO ATMOSPHERIC SCIENCE Book Series: ADVANCES IN QUANTUM CHEMISTRY Volume: 55 Pages: 333-353 DOI: 10.1016/S0065-3276(07)00216-X Published: 2008 Title: Atmospheric hydrogen peroxide and organic hydroperoxides during PRIDE-PRD'06, China: their concentration, formation mechanism and contribution to secondary aerosols ; Author(s): Hua, W.; Chen, Z. M.; Jie, C. Y.; et al.; Source: ATMOSPHERIC CHEMISTRY AND PHYSICS Volume: 8 Issue: 22 Pages: 6755-6773 Published: 2008 Title: Diffusion and residence time of hydrogen peroxide and water in crowded protein environments ; Author(s): Chung, Ying-Hua; Xia, Junchao; Margulis, Claudio J.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 111 Issue: 46 Pages: 13336-13344 DOI: 10.1021/jp075251+ Published: NOV 22 2007 Title: Direct experimental evidence for a heterogeneous reaction of ozone with bromide at the air-aqueous interface ; Author(s): Clifford, Daniel; Donaldson, D. J.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 39 Pages: 9809-9814 DOI: 10.1021/jp074315d Published: OCT 4 2007 Title: Free-energy profile of small solute molecules at the free surfaces of water and ice, as determined by cavity insertion widom calculations ; Author(s): Partay, Livia B.; Jedlovszky, 49
Pal; Hoang, Paul N. M.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 111 Issue: 26 Pages: 9407-9416 DOI: 10.1021/jp0719816 Published: JUL 5 2007 Title: Monte Carlo simulation of equilibrium reactions at modified vapor-liquid interfaces ; Author(s): Turner, C. Heath; Source: LANGMUIR Volume: 23 Issue: 5 Pages: 2525-2530 DOI: 10.1021/la062979t Published: FEB 27 2007 Title: A new approach to studying aqueous reactions using diffuse reflectance infrared Fourier transform spectrometry: application to the uptake and oxidation of SO2 on OH-processed model sea salt aerosol ; Author(s): Shaka, Huda; Robertson, W. H.; Finlayson-Pitts, Barbara J.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 9 Issue: 16 Pages: 1980-1990 DOI: 10.1039/b612624c Published: 2007 Title: The OH radical-H2O molecular interaction potential ; Author(s): Du, SY; Francisco, JS; Schenter, GK; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 124 Issue: 22 Article Number: 224318 DOI: 10.1063/1.2200701 Published: JUN 14 2006 Title: Photoemission from liquid aqueous solutions ; Author(s): Winter, B; Faubel, M; Source: CHEMICAL REVIEWS Volume: 106 Issue: 4 Pages: 1176-1211 DOI: 10.1021/cr040381p Published: APR 2006 Title: Molecular simulations of the transport of molecules across the liquid/vapor interface of water ; Author(s): Garrett, BC; Schenter, GK; Morita, A; Source: CHEMICAL REVIEWS Volume: 106 Issue: 4 Pages: 1355-1374 DOI: 10.1021/cr040370w Published: APR 2006 Title: The influence of organic films at the air-aqueous boundary on atmospheric processes ; Author(s): Donaldson, DJ; Vaida, V; Source: CHEMICAL REVIEWS Volume: 106 Issue: 4 Pages: 1445-1461 DOI: 10.1021/cr040367c Published: APR 2006 Title: Flocculation-Induced homolysis of hydrogen peroxide in aqueous colloid solution of titanium dioxide nanoparticles ; Author(s): Du, YK; Rabani, J; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 110 Issue: 12 Pages: 6123-6128 DOI: 10.1021/jp0567117 Published: MAR 30 2006 Title: Gas-phase molecular halogen formation from NaCl and NaBr aerosols: When are interface reactions important? ; Author(s): Thomas, JL; Jimenez-Aranda, A; Finlayson-Pitts, BJ; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 110 Issue: 5 Pages: 1859-1867 DOI: 10.1021/jp054911c Published: FEB 9 2006 Title: Adsorption of polycyclic aromatic hydrocarbons at the air-water interface: Molecular dynamics simulations and experimental atmospheric observations ; Author(s): Vacha, Robert; Jungwirth, Pavel; Chenb, Jing; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 38 Pages: 4461-4467 DOI: 10.1039/b610253k Published: 2006 Title: Enhanced photolysis in aerosols: evidence for important surface effects ; Author(s): Nissenson, Paul; Knox, Christopher J. H.; Finlayson-Pitts, Barbara J.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 40 Pages: 4700-4710 DOI: 10.1039/b609219e Published: 2006 Title: Analysis of chemical kinetics at the gas-aqueous interface for submicron aerosols ; Author(s): Remorov, R. G.; George, C.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 42 Pages: 4897-4901 DOI: 10.1039/b606635f Published: 2006 Title: Solvation behavior of short-chain polystyrene sulfonate in aqueous electrolyte solutions: A molecular dynamics study ; Author(s): Chialvo, AA; Simonson, JM; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 109 Issue: 48 Pages: 23031-23042 DOI: 10.1021/jp053512e Published: DEC 8 2005 Title: Heterogeneous oxidation by ozone of naphthalene adsorbed at the air-water interface of micron-size water droplets ; Author(s): Raja, S; Valsaraj, KT; Source: JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION Volume: 55 Issue: 9 Pages: 1345-1355 Published: SEP 2005 50
Title: Classical molecular-dynamics simulation of the hydroxyl radical in water ; Author(s): Campo, MG; Grigera, JR; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 123 Issue: 8 Article Number: 084507 DOI: 10.1063/1.2013253 Published: AUG 22 2005 Title: Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters ; Author(s): Iyengar, SS; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 123 Issue: 8 Article Number: 084310 DOI: 10.1063/1.2006674 Published: AUG 22 2005 Title: Studies of the uptake of gaseous ethyl-3-ethoxy propionate onto ammonium sulfate and ammonium nitrate aerosol particles ; Author(s): Stewart, KD; Andino, JM; Source: Air Pollution XIII Book Series: WIT TRANSACTIONS ON ECOLOGY AND THE ENVIRONMENT Volume: 82 Pages: 519-528 Published: 2005 Title: Uptake and reaction of atmospheric organic vapours on organic films ; Author(s): Donaldson, DJ; Mmereki, BT; Chaudhuri, SR; et al.; Source: FARADAY DISCUSSIONS Volume: 130 Pages: 227-239 DOI: 10.1039/b418859d Published: 2005 61. Optical pump-terahertz probe spectroscopy of dyes in solution: Probing the dynamics of liquid solvent or solid precipitate? F. Kadlec, Ch. Kadlec, P. Kužel, P. Slavíček, P. Jungwirth, J. Chem. Phys. 120 (2004) 912. IF 3,333, počet citací (počet citací s vyloučením autocitací): 6/6 Citováno v: Title: Alternating high-voltage biasing for terahertz large-area photoconductive emitters ; Author(s): Turton, David A.; Welsh, Gregor H.; Carey, John J.; et al.; Source: REVIEW OF SCIENTIFIC INSTRUMENTS Volume: 77 Issue: 8 Article Number: 083111 DOI: 10.1063/1.2336764 Published: AUG 2006 Title: Nonresonant ionization of oxygen molecules by femtosecond pulses: Plasma dynamics studied by time-resolved terahertz spectroscopy ; Author(s): Mics, Z; Kadlec, F; Kuzel, P; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 123 Issue: 10 Article Number: 104310 DOI: 10.1063/1.2032987 Published: SEP 8 2005 Title: Ultrafast far-infrared dynamics probed by terahertz pulses: A frequency domain approach. I. Model systems ; Author(s): Nemec, H; Kadlec, F; Surendran, S; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 10 Article Number: 104503 DOI: 10.1063/1.1857851 Published: MAR 8 2005 Title: Ultrafast far-infrared dynamics probed by terahertz pulses: A frequency-domain approach. II. Applications ; Author(s): Nemec, H; Kadlec, F; Kadlec, C; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 10 Article Number: 104504 DOI: 10.1063/1.1857871 Published: MAR 8 2005 Title: Photoionization mechanisms of oxygen probed by terahertz pulses ; Author(s): Mics, Z; Kadlec, F; Kuzel, P; et al.; Source: IRMMW-THz2005: The Joint 30th International Conference on Infrared and Millimeter Waves and 13th International Conference on Terahertz Electronics, Vols 1 and 2 Pages: 485-486 Published: 2005 Title: Conductivity of solvated electrons in hexane investigated with terahertz time-domain spectroscopy ; Author(s): Knoesel, E; Bonn, M; Shan, J; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 1 Pages: 394-404 DOI: 10.1063/1.1757442 Published: JUL 1 2004 62. Solvent-mediated folding of doubly charged anion. X. Yang, Y. Fu, X. Wang, L. Wang, P. Slavíček, M. Mucha, P. Jungwirth, J. Am. Chem. Soc. 126 (2004) 876. IF 9,907, počet citací (počet citací s vyloučením autocitací): 25/24 Citováno v: Title: Effect of hydrogen bond formation on the NMR properties of microhydrated orthoaminobenzoic acid ; Author(s): Ghosh, Angsula; Pacheco, Vanusa Bezerra; Chaudhuri, Puspitapallab; Source: MOLECULAR PHYSICS Volume: 111 Issue: 3 Pages: 403-412 DOI: 10.1080/00268976.2012.726380 Published: FEB 1 2013 51
Title: Communication: Solute anisotropy effects in hydrated anion and neutral clusters ; Author(s): Wen, Hui; Hou, Gao-Lei; Kathmann, Shawn M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 3 Article Number: 031101 DOI: 10.1063/1.4776766 Published: JAN 21 2013 Title: Water-Induced Folding of 1,7-Diammoniumheptane ; Author(s): Demireva, Maria; O'Brien, Jeremy T.; Williams, Evan R.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 27 Pages: 11216-11224 DOI: 10.1021/ja303313p Published: JUL 11 2012 Title: Direct observation of conformational change of adipate dianions encapsulated in water clusters ; Author(s): Luo, Geng-Geng; Wu, Dong-Liang; Wu, Ji-Huai; et al.; Source: CRYSTENGCOMM Volume: 14 Issue: 17 Pages: 5377-5380 DOI: 10.1039/c2ce25200g Published: 2012 Title: Design, synthesis, and solution behaviour of small polyamines as switchable water additives ; Author(s): Mercer, Sean M.; Robert, Tobias; Dixon, Daniel V.; et al.; Source: GREEN CHEMISTRY Volume: 14 Issue: 3 Pages: 832-839 DOI: 10.1039/c2gc16240g Published: 2012 Title: Vibrational Spectroscopy of Microhydrated Conjugate Base Anions ; Author(s): Asmis, Knut R.; Neumark, Daniel M.; Source: ACCOUNTS OF CHEMICAL RESEARCH Volume: 45 Issue: 1 Special Issue: SI Pages: 43-52 DOI: 10.1021/ar2000748 Published: JAN 2012 Title: Quantum calculations on salt bridges with water: Potentials, structure, and properties ; Author(s): Liao, Sing; Green, Michael E.; Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 963 Issue: 1 Pages: 207-214 DOI: 10.1016/j.comptc.2010.10.028 Published: JAN 2011 Title: Spectroscopic Characterization of Solvent-Mediated Folding in Dicarboxylate Dianions ; Author(s): Wende, Torsten; Wanko, Marius; Jiang, Ling; et al.; Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 50 Issue: 16 Pages: 3807-3810 DOI: 10.1002/anie.201006485 Published: 2011 Title: Photoelectron Imaging of Doubly Charged Anions, -O2C(CH2)(n)CO2- (n=2-8): Observation of Near 0 eV Electrons Due to Secondary Dissociative Autodetachment ; Author(s): Xing, Xiao-Peng; Wang, Xue-Bin; Wang, Lai-Sheng; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 114 Issue: 13 Pages: 4524-4530 DOI: 10.1021/jp1011523 Published: APR 8 2010 Title: Electromigration Oscillations Occurring in Ternary Electrolyte Systems with Complex Eigenmobilities, as Predicted by Theory and Ascertained by Capillary Electrophoresis ; Author(s): Riesova, Martina; Hruska, Vlastimil; Kenndler, Ernst; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 113 Issue: 37 Pages: 12439-12446 DOI: 10.1021/jp811410n Published: SEP 17 2009 Title: Microsolvation of the acetate anion [CH3CO2-(H2O)(n), n=1-3]: A photoelectron spectroscopy and ab initio computational study ; Author(s): Wang, Xue-Bin; Jagoda-Cwiklik, Barbara; Chi, Chaoxian; et al.; Source: CHEMICAL PHYSICS LETTERS Volume: 477 Issue: 1-3 Pages: 41-44 DOI: 10.1016/j.cplett.2009.06.074 Published: JUL 28 2009 Title: Solvation and Hydrogen Bonding in Alanine- and Glycine-Containing Dipeptides Probed Using Solution- and Solid-State NMR Spectroscopy ; Author(s): Bhate, Manasi P.; Woodard, Jaie C.; Mehta, Manish A.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 27 Pages: 9579-9589 DOI: 10.1021/ja902917s Published: JUL 15 2009 Title: Messenger-Tagging Electrosprayed Ions: Vibrational Spectroscopy of Suberate Dianions ; Author(s): Goebbert, Daniel J.; Wende, Torsten; Bergmann, Risshu; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 20 Pages: 5874-5880 DOI: 10.1021/jp809390x Published: MAY 21 2009 Title: Photoelectron Spectroscopy of Multiply Charged Anions ; Author(s): Wang, Xue-Bin; 52
Wang, Lai-Sheng; Source: ANNUAL REVIEW OF PHYSICAL CHEMISTRY Book Series: Annual Review of Physical Chemistry Volume: 60 Pages: 105-126 DOI: 10.1146/annurev.physchem.59.032607.093724 Published: 2009 Title: Observation of H-2 Aggregation onto a Doubly Charged Anion in a TemperatureControlled Ion Trap ; Author(s): Wang, Xue-Bin; Xing, Xiao-Peng; Wang, Lai-Sheng; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 51 Pages: 13271-13274 DOI: 10.1021/jp808769m Published: DEC 25 2008 Title: Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap ; Author(s): Wang, Xue-Bin; Wang, Lai-Sheng; Source: REVIEW OF SCIENTIFIC INSTRUMENTS Volume: 79 Issue: 7 Article Number: 073108 DOI: 10.1063/1.2957610 Published: JUL 2008 Title: Observation of entropic effect on conformation changes of complex systems under wellcontrolled temperature conditions ; Author(s): Wang, Xue-Bin; Yang, Jie; Wang, Lai-Sheng; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 2 Pages: 172175 DOI: 10.1021/jp711205z Published: JAN 17 2008 Title: Microsolvation of the Dicyanamide Anion: [N(CN)(2)(-)](H2O)(n) (n=0-12) ; Author(s): Jagoda-Cwiklik, Barbara; Wang, Xue-Bin; Woo, Hin-Koon; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 32 Pages: 7719-7725 DOI: 10.1021/jp071832n Published: AUG 16 2007 Title: Water mediated attraction between repulsive ions: A cluster-based simulation approach ; Author(s): Keasler, Samuel J.; Nellas, Ricky B.; Chen, Bin; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 125 Issue: 14 Article Number: 144520 DOI: 10.1063/1.2338316 Published: OCT 14 2006 Title: Specific ion effects at the air/water interface ; Author(s): Jungwirth, P; Tobias, DJ; Source: CHEMICAL REVIEWS Volume: 106 Issue: 4 Pages: 1259-1281 DOI: 10.1021/cr0403741 Published: APR 2006 Title: Photodetachment spectroscopy of PtBr42-: Probing the Coulomb barrier of a doubly charged anion ; Author(s): Loffler, D; Weber, JM; Kappes, MM; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 123 Issue: 22 Article Number: 224308 DOI: 10.1063/1.2135769 Published: DEC 8 2005 Title: Interior and interfacial aqueous solvation of benzene dicarboxylate dianions and their methylated analogues: A combined molecular dynamics and photoelectron spectroscopy study ; Author(s): Minofar, B; Vrbka, L; Mucha, M; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 23 Pages: 5042-5049 DOI: 10.1021/jp050836u Published: JUN 16 2005 Title: Solvation of the azide anion (N-3(-)) in water clusters and aqueous interfaces: A combined investigation by photoelectron spectroscopy, density functional calculations, and molecular dynamics simulations ; Author(s): Yang, X; Kiran, B; Wang, XB; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 39 Pages: 7820-7826 DOI: 10.1021/jp0496396 Published: SEP 30 2004 Title: Bulk versus interfacial aqueous solvation of dicarboxylate dianions ; Author(s): Minofar, B; Mucha, M; Jungwirth, P; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 126 Issue: 37 Pages: 11691-11698 DOI: 10.1021/ja047493i Published: SEP 22 2004 63. Pick-up and photodissociation of hydrogen halides in floppy neon clusters. P. Slavíček, P. Jungwirth, M. Lewerenz, N. H. Nahler, M. Fárník, U. Buck, J. Phys. Chem. A 107 (2003) 7743. IF 2,946, počet citací (počet citací s vyloučením autocitací): 18/11 Citováno v: Title: Exploring the importance of quantum effects in nucleation: The archetypical Ne-n case ; Author(s): Unn-Toc, Wesley; Halberstadt, Nadine; Meier, Christoph; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 1 Article Number: 014304 53
DOI: 10.1063/1.4730033 Published: JUL 7 2012 Title: Response of solid Ne upon photoexcitation of a NO impurity: A quantum dynamics study ; Author(s): Uranga-Pina, Ll; Meier, C.; Rubayo-Soneira, J.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 16 Article Number: 164504 DOI: 10.1063/1.3646507 Published: OCT 28 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Phase Space Theory of Evaporation in Neon Clusters: The Role of Quantum Effects ; Author(s): Calvo, F.; Parneix, P.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 52 Pages: 14352-14363 DOI: 10.1021/jp903282b Published: DEC 31 2009 Title: Hydrogen detachment of the hydrated hydrohalogen acids upon attaching an excess electron ; Author(s): Lee, Han Myoung; Kim, Kwang S.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 10 Article Number: 104310 DOI: 10.1063/1.2834217 Published: MAR 14 2008 Title: Fragmentation of ionized doped helium nanodroplets: Theoretical evidence for a dopant ejection mechanism ; Author(s): Bonhommeau, D.; Lewerenz, M.; Halberstadt, N.; Source: Article Number: 054302 JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 5 DOI: 10.1063/1.2823101 Published: FEB 7 2008 Title: Photochemical processes in doped argon-neon core-shell clusters: The effect of cage size on the dissociation of molecular oxygen ; Author(s): Laarmann, T.; Wabnitz, H.; von Haeften, K.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 1 Article Number: 014502 DOI: 10.1063/1.2815798 Published: JAN 7 2008 Title: Modeling the fragmentation dynamics of ionic clusters inside helium nanodroplets: The case of He100Ne4+ ; Author(s): Bonhommeau, D.; Lake, P. T., Jr.; Le Quiniou, C.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 126 Issue: 5 Article Number: 051104 DOI: 10.1063/1.2515225 Published: FEB 7 2007 Title: Oriented xenon hydride molecules in the gas phase ; Author(s): Buck, Udo; Farnik, Michal; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 25 Issue: 4 Pages: 583-612 DOI: 10.1080/01442350600847746 Published: OCT-DEC 2006 Title: Electronic and geometric structure of doped rare-gas clusters: surface, site and size effects studied with luminescence spectroscopy ; Author(s): von Pietrowski, R; von Haeften, K; Laarmann, T; et al.; Source: EUROPEAN PHYSICAL JOURNAL D Volume: 38 Issue: 2 Pages: 323-336 DOI: 10.1140/epjd/e2006-00033-3 Published: MAY 2006 Title: The far from equilibrium structure of argon clusters doped with krypton or xenon ; Author(s): Lindblad, A; Bergersen, H; Rander, T; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 16 Pages: 1899-1905 DOI: 10.1039/b517083d Published: 2006 64. Photodissociation of HI on the surface of large argon clusters: The orientation of librational wavefunction and the scattering from the cluster cage P. Slavíček, P. Jungwirth, M. Lewerenz, N. H. Nahler, M. Fárník, U. Buck, J. Chem. Phys. 120 (2004) 4498. IF 3,333, počet citací (počet citací s vyloučením autocitací): 19/8 Citováno v: Title: On the nature and signatures of the solvated electron in water ; Author(s): Abel, B.; Buck, U.; Sobolewski, A. L.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 1 Pages: 22-34 DOI: 10.1039/c1cp21803d Published: 2012 Title: Cluster cross sections from pickup measurements: Are the established methods consistent? ; Author(s): Fedor, J.; Poterya, V.; Pysanenko, A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 10 Article Number: 104305 DOI: 54
10.1063/1.3633474 Published: SEP 14 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Solvent-Induced Photostability of Acetylene Molecules in Clusters Probed by Multiphoton Dissociation ; Author(s): Farnik, Michal; Poterya, Viktoriya; Votava, Ondrej; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 26 Pages: 7322-7330 DOI: 10.1021/jp811073j Published: JUL 2 2009 Title: Oriented xenon hydride molecules in the gas phase ; Author(s): Buck, Udo; Farnik, Michal; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 25 Issue: 4 Pages: 583-612 DOI: 10.1080/01442350600847746 Published: OCT-DEC 2006 Title: The far from equilibrium structure of argon clusters doped with krypton or xenon ; Author(s): Lindblad, A; Bergersen, H; Rander, T; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 16 Pages: 1899-1905 DOI: 10.1039/b517083d Published: 2006 Title: Microwave spectrum of Ne : HBr: structural perspectives on Rg : HX, Rg = Ne, Ar, Kr; X = F, Cl, Br, I ; Author(s): Lucchese, RR; Bevan, JW; Lovas, FJ; Source: CHEMICAL PHYSICS LETTERS Volume: 398 Issue: 4-6 Pages: 544-552 DOI: 10.1016/j.cplett.2004.08.145 Published: NOV 11 2004 Title: Analysis of the submillimetre Ar : HI Sigma bending transition as a test of a morphed potential ; Author(s): McElmurry, BA; Lucchese, RR; Bevan, JW; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 6 Issue: 23 Pages: 5318-5323 DOI: 10.1039/b410579f Published: 2004 65. Photodissociation of HBr in and on Arn clusters: The role of the position of the molecule. N. H. Nahler, R. Baumfalk, U. Buck, H. Vach, P. Slavíček, P. Jungwirth, U.Buck, Phys. Chem. Chem. Phys., 5 (2003) 3394. IF 3,412, počet citací (počet citací s vyloučením autocitací): 10/5 Citováno v: Title: Cluster cross sections from pickup measurements: Are the established methods consistent? ; Author(s): Fedor, J.; Poterya, V.; Pysanenko, A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 10 Article Number: 104305 DOI: 10.1063/1.3633474 Published: SEP 14 2011 Title: Velocity map imaging of HBr photodissociation in large rare gas clusters ; Author(s): Fedor, J.; Kocisek, J.; Poterya, V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 15 Article Number: 154303 DOI: 10.1063/1.3578610 Published: APR 21 2011 Title: Dynamics of electronic states and spin-flip for photodissociation of dihalogens in matrices: Experiment and semiclassical surface-hopping and quantum model Simulations for F-2 and CIF in solid Ar ; Author(s): Bargheer, M.; Cohen, A.; Gerber, R. B.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 38 Pages: 9573-9585 DOI: 10.1021/jp071771t Published: SEP 27 2007 Title: Wave packet study of the UV photodissociation of the Ar2HBr complex ; Author(s): Pouilly, B; Monnerville, M; Gatti, F; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 18 Article Number: 184313 DOI: 10.1063/1.1891725 Published: MAY 8 2005 Title: Photodissociation of HCl and small (HCl)(m) complexes in and on large Ar-n clusters ; Author(s): Nahler, NH; Farnik, M; Buck, U; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 3 Pages: 1293-1302 DOI: 10.1063/1.1763570 Published: JUL 15 2004
55
66. State of the art correlated potential energy curves of heavy rare gas dimers: Ar2, Kr2, Xe2. P. Slavíček, R. Kalus, P. Paška, I. Odvárková, A. Malijevský, P. Hobza, J. Chem. Phys., (2003), 119 (2003) 2102. IF 3,333, počet citací (počet citací s vyloučením autocitací): 83/83 Citováno v: Title: Frustrated Tunnel Ionization of Noble Gas Dimers with Rydberg-Electron Shakeoff by Electron Charge Oscillation ; Author(s): von Veltheim, A.; Manschwetus, B.; Quan, W.; et al.; Source: PHYSICAL REVIEW LETTERS Volume: 110 Issue: 2 Article Number: 023001 DOI: 10.1103/PhysRevLett.110.023001 Published: JAN 9 2013 Title: Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential ; Author(s): Wiebke, Jonas; Pahl, Elke; Schwerdtfeger, Peter; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 6 Article Number: 064702 DOI: 10.1063/1.4740465 Published: AUG 14 2012 Title: Four-body interaction energy for compressed solid krypton from quantum theory ; Author(s): Tian, Chunling; Wu, Na; Liu, Fusheng; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 4 Article Number: 044108 DOI: 10.1063/1.4737183 Published: JUL 28 2012 Title: On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet? ; Author(s): Patkowski, Konrad; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 137 Issue: 3 Article Number: 034103 DOI: 10.1063/1.4734597 Published: JUL 21 2012 Title: Theoretical computation studies for transport properties of air plasmas ; Author(s): Wang Wei-Zong; Wu Yi; Rong Ming-Zhe; et al.; Source: ACTA PHYSICA SINICA Volume: 61 Issue: 10 Article Number: 105201 Published: MAY 2012 Title: From Dimer to Crystal: Calculating the Cohesive Energy of Rare Gas Solids ; Author(s): Halpern, Arthur M.; Source: JOURNAL OF CHEMICAL EDUCATION Volume: 89 Issue: 5 Pages: 592-597 DOI: 10.1021/ed200348j Published: MAY 2012 Title: Wannier functions approach to van der Waals interactions in ABINIT ; Author(s): Espejo, C.; Rangel, T.; Pouillon, Y.; et al.; Source: COMPUTER PHYSICS COMMUNICATIONS Volume: 183 Issue: 3 Pages: 480-485 DOI: 10.1016/j.cpc.2011.11.003 Published: MAR 2012 Title: Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He-2, Ne-2, Ar-2, Kr-2, Xe-2, Rn-2 and Uuo(2) ; Author(s): Kullie, Ossama; Saue, Trond; Source: CHEMICAL PHYSICS Volume: 395 Pages: 54-62 DOI: 10.1016/j.chemphys.2011.06.024 Published: FEB 20 2012 Title: Dissociation dynamics of the low-lying Rydberg states of Xe-2: a velocity map imaging study ; Author(s): Hopkins, W. Scott; Mackenzie, Stuart R.; Source: MOLECULAR PHYSICS Volume: 110 Issue: 19-20 Special Issue: SI Pages: 2465-2475 DOI: 10.1080/00268976.2012.698027 Published: 2012 Title: Calculating dispersion interactions using maximally localized Wannier functions ; Author(s): Andrinopoulos, Lampros; Hine, Nicholas D. M.; Mostofi, Arash A.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 15 Article Number: 154105 DOI: 10.1063/1.3647912 Published: OCT 21 2011 Title: Thermophysical properties of carbon-argon and carbon-helium plasmas ; Author(s): Wang, WeiZong; Rong, MingZhe; Murphy, Anthony B.; et al.; Source: JOURNAL OF PHYSICS D-APPLIED PHYSICS Volume: 44 Issue: 35 Article Number: 355207 DOI: 10.1088/0022-3727/44/35/355207 Published: SEP 7 2011 Title: A comparative study of intermolecular potential energy functions proposed for the rare gas dimers ; Author(s): Islampour, R.; Gharibi, M.; Khavaninzadeh, A.; Source: JOURNAL OF STRUCTURAL CHEMISTRY Volume: 52 Issue: 4 Pages: 664-674 DOI: 10.1134/S0022476611040044 Published: AUG 2011 Title: Packed to the Rafters: Filling up C-60 with Rare Gas Atoms ; Author(s): Tonner, Ralf; Frenking, Gernot; Lein, Matthias; et al.; Source: CHEMPHYSCHEM Volume: 12 Issue: 11 56
Pages: 2081-2084 DOI: 10.1002/cphc.201100360 Published: AUG 1 2011 Title: Effect of the Damping Function in Dispersion Corrected Density Functional Theory ; Author(s): Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 32 Issue: 7 Pages: 1456-1465 DOI: 10.1002/jcc.21759 Published: MAY 2011 Title: Inter- and Intramolecular Dispersion Interactions ; Author(s): Swart, Marcel; Sola, Miquel; Bickelhaupt, F. Matthias; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 32 Issue: 6 Pages: 1117-1127 DOI: 10.1002/jcc.21693 Published: APR 30 2011 Title: Prediction of thermophysical properties of pure noble gases ; Author(s): Song Bo; Wang Xiao-Po; Wu Jiang-Tao; et al.; Source: ACTA PHYSICA SINICA Volume: 60 Issue: 3 Article Number: 033401 Published: MAR 2011 Title: Density functional theory with London dispersion corrections ; Author(s): Grimme, Stefan; Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE Volume: 1 Issue: 2 Pages: 211-228 DOI: 10.1002/wcms.30 Published: MAR-APR 2011 Title: Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab Initio Methods ; Author(s): Halpern, Arthur M.; Source: JOURNAL OF CHEMICAL EDUCATION Volume: 88 Issue: 2 Pages: 174-177 DOI: 10.1021/ed100613f Published: FEB 2011 Title: Spectral line-shapes and moment analysis in isotropic and anisotropic light scattering spectra for gaseous argon ; Author(s): El-Kader, M. S. A.; Source: MOLECULAR PHYSICS Volume: 109 Issue: 6 Pages: 863-873 DOI: 10.1080/00268976.2011.556830 Published: 2011 Title: Theoretical study on the complexes of He, Ne and Ar ; Author(s): Tong Xiao-Fei; Yang Chuan-Lu; Xiao Jing; et al.; Source: CHINESE PHYSICS B Volume: 19 Issue: 12 Article Number: 123102 DOI: 10.1088/1674-1056/19/12/123102 Published: DEC 2010 Title: Interatomic Coulombic electron capture ; Author(s): Gokhberg, K.; Cederbaum, L. S.; Source: PHYSICAL REVIEW A Volume: 82 Issue: 5 Article Number: 052707 DOI: 10.1103/PhysRevA.82.052707 Published: NOV 22 2010 Title: Direct Monte Carlo simulation of the sympathetic cooling of trapped molecules by ultracold argon atoms ; Author(s): Barletta, P.; Tennyson, J.; Barker, P. F.; Source: NEW JOURNAL OF PHYSICS Volume: 12 Article Number: 113002 DOI: 10.1088/13672630/12/11/113002 Published: NOV 2 2010 Title: Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions ; Author(s): Lu, Deyu; Nguyen, Huy-Viet; Galli, Giulia; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 15 Article Number: 154110 DOI: 10.1063/1.3494541 Published: OCT 21 2010 Title: Argon pair potential at basis set and excitation limits ; Author(s): Patkowski, Konrad; Szalewicz, Krzysztof; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 9 Article Number: 094304 DOI: 10.1063/1.3478513 Published: SEP 7 2010 Title: Why are para-hydrogen clusters superfluid? A quantum theorem of corresponding states study ; Author(s): Sevryuk, Mikhail B.; Toennies, J. Peter; Ceperley, David M.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 6 Article Number: 064505 DOI: 10.1063/1.3458640 Published: AUG 14 2010 Title: Mechanisms underlying strong-field double ionization of argon dimers ; Author(s): Manschwetus, B.; Rottke, H.; Steinmeyer, G.; et al.; Source: PHYSICAL REVIEW A Volume: 82 Issue: 1 Article Number: 013413 DOI: 10.1103/PhysRevA.82.013413 Published: JUL 19 2010 Title: Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment ; Author(s): Fasshauer, Elke; 57
Kryzhevoi, Nikolai V.; Pernpointner, Markus; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 1 Article Number: 014303 DOI: 10.1063/1.3462246 Published: JUL 7 2010 Title: Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids ; Author(s): von Lilienfeld, O. Anatole; Tkatchenko, Alexandre; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 23 Article Number: 234109 DOI: 10.1063/1.3432765 Published: JUN 21 2010 Title: Infrared spectroscopy of (CHF2Cl)(2) and CHF2Cl center dot center dot center dot H2O complex in Xe matrix ; Author(s): Ito, Fumiyuki; Source: CHEMICAL PHYSICS Volume: 369 Issue: 2-3 Pages: 82-90 DOI: 10.1016/j.chemphys.2010.02.020 Published: APR 21 2010 Title: Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon ; Author(s): Vogel, Eckhard; Jaeger, Benjamin; Hellmann, Robert; et al.; Source: MOLECULAR PHYSICS Volume: 108 Issue: 24 Pages: 3335-3352 Article Number: PII 927721548 DOI: 10.1080/00268976.2010.507557 Published: 2010 Title: Theoretical study of phase transitions in Kr and Ar clathrate hydrates from structure II to structure I under pressure ; Author(s): Subbotin, Oleg S.; Adamova, Tatiana P.; Belosludov, Rodion V.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 11 Article Number: 114507 DOI: 10.1063/1.3212965 Published: SEP 21 2009 Title: Dispersion-corrected Moller-Plesset second-order perturbation theory ; Author(s): Tkatchenko, Alexandre; DiStasio, Robert A., Jr.; Head-Gordon, Martin; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 9 Article Number: 094106 DOI: 10.1063/1.3213194 Published: SEP 7 2009 Title: Ab initio pair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon-argon interatomic potential and rovibrational spectra ; Author(s): Jaeger, Benjamin; Hellmann, Robert; Bich, Eckard; et al.; Source: MOLECULAR PHYSICS Volume: 107 Issue: 20 Pages: 2181-2188 Article Number: PII 915365376 DOI: 10.1080/00268970903213305 Published: 2009 Title: Theoretical study of the Na(+)Kr(n) and NaKr(n) (n=1-25) small clusters ; Author(s): Dhiflaoui, J.; Bouzouita, H.; Berriche, H.; Source: PROCEEDINGS OF THE JMSM 2008 CONFERENCE Book Series: Physics Procedia Volume: 2 Issue: 3 Pages: 1175-1184 DOI: 10.1016/j.phpro.2009.11.080 Published: 2009 Title: Theory and atomistic simulation of krypton fluid ; Author(s): Eskandari Nasrabad, Afshin; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 24 Article Number: 244504 DOI: 10.1063/1.3046564 Published: DEC 28 2008 Title: Ab initio intermolecular potential energy surfaces of the water-rare gas atom complexes ; Author(s): Makarewicz, Jan; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 18 Article Number: 184310 DOI: 10.1063/1.3009270 Published: NOV 14 2008 Title: An analysis of the correlation energy contribution to the interaction energy of inert gas dimers ; Author(s): Snook, Ian; Per, Manolo C.; Russo, Salvy P.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 16 Article Number: 164109 DOI: 10.1063/1.2988150 Published: OCT 28 2008 Title: Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model ; Author(s): Murdachaew, Garold; de Gironcoli, Stefano; Scoles, Giacinto; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 40 Pages: 9993-10005 DOI: 10.1021/jp800974k Published: OCT 9 2008 Title: Interference in strong-field ionization of a two-centre atomic system ; Author(s): Ansari, Z.; Boettcher, M.; Manschwetus, B.; et al.; Source: NEW JOURNAL OF PHYSICS Volume: 10 Article Number: 093027 DOI: 10.1088/1367-2630/10/9/093027 Published: SEP 25 2008
58
Title: Collision-induced light scattering spectra and ground state potential of gaseous xenon ; Author(s): Kader, Mohamed Sayed Abdel; Source: CHEMICAL PHYSICS Volume: 352 Issue: 1-3 Pages: 311-319 DOI: 10.1016/j.chemphys.2008.07.004 Published: SEP 3 2008 Title: Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer ; Author(s): Pitonak, Michal; Riley, Kevin E.; Neogrady, Pavel; et al.; Source: CHEMPHYSCHEM Volume: 9 Issue: 11 Pages: 1636-1644 DOI: 10.1002/cphc.200800286 Published: AUG 4 2008 Title: Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: A four-component relativistic treatment ; Author(s): Pernpointner, Markus; Kryzhevoi, Nikolai V.; Urbaczek, Sascha; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 2 Article Number: 024304 DOI: 10.1063/1.2952272 Published: JUL 14 2008 Title: On the use of different potential energy functions in rare-gas cluster optimization by genetic algorithms: Application to argon clusters ; Author(s): Marques, J. M. C.; Pereira, F. B.; Leitao, T.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 27 Pages: 6079-6089 DOI: 10.1021/jp711918t Published: JUL 10 2008 Title: Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems ; Author(s): Tkatchenko, Alexandre; von Lilienfeld, O. Anatole; Source: PHYSICAL REVIEW B Volume: 78 Issue: 4 Article Number: 045116 DOI: 10.1103/PhysRevB.78.045116 Published: JUL 2008 Title: Application of mean-field and surface-hopping approaches for interrogation of the Xe(3)(+) molecular ion photoexcitation dynamics ; Author(s): Fiedler, Steven L.; Kunttu, Henrik M.; Eloranta, J.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 16 Article Number: 164309 DOI: 10.1063/1.2911697 Published: APR 28 2008 Title: A new genetic algorithm to be used in the direct fit of potential energy curves to ab initio and spectroscopic data ; Author(s): Marques, J. M. C.; Prudente, F. V.; Pereira, F. B.; et al.; Source: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS Volume: 41 Issue: 8 Article Number: 085103 DOI: 10.1088/09534075/41/8/085103 Published: APR 28 2008 Title: On the doubly ionized states of Ar(2) and their intra- and interatomic decay to Ar(2)(3+) ; Author(s): Stoychev, Spas D.; Kuleff, Alexander I.; Tarantelli, Francesco; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 1 Article Number: 014307 DOI: 10.1063/1.2814241 Published: JAN 7 2008 Title: Potential energy curves and transition probabilities for the excimer states 0(u)(+) ((3)P(1)) and 1(u) ((3)P(2)) of Ar(2) ; Author(s): Selg, Matti; Source: PHYSICA SCRIPTA Volume: 77 Issue: 1 Article Number: 015302 DOI: 10.1088/0031-8949/77/01/015302 Published: JAN 2008 Title: Fragmentation dynamics of size-selected pyrrole clusters prepared by electron impact ionization: Forming a solvated dimer ion core ; Author(s): Profant, Vaclav; Poterya, Viktoriya; Farnik, Michal; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 49 Pages: 12477-12486 DOI: 10.1021/jp0751561 Published: DEC 13 2007 Title: Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: The third-row atoms gallium through kryptont ; Author(s): DeYonker, Nathan J.; Peterson, Kirk A.; Wilson, Angela K.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 44 Pages: 11383-11393 DOI: 10.1021/jp0747757 Published: NOV 8 2007 Title: Third virial coefficients of argon from first principles ; Author(s): Malijevsky, Alexandr; Karlicky, Frantisek; Kalus, Rene; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 111 Issue: 43 Pages: 15565-15568 DOI: 10.1021/jp071939a Published: NOV 1 2007 Title: Frozen core and effective core potentials in symmetry-adapted perturbation theory ; 59
Author(s): Patkowski, Konrad; Szalewicz, Krzysztof; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164103 DOI: 10.1063/1.2784391 Published: OCT 28 2007 Title: Additive intermolecular potentials from ab initio calculations: trends in Rg(2)-dihalogen van der Waals trimers ; Author(s): Diez-Pardos, Carmen; Valdes, Alvaro; Prosmiti, Rita; et al.; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 118 Issue: 3 Pages: 511-517 DOI: 10.1007/s00214-007-0368-5 Published: SEP 2007 Title: Calculation of argon trimer rovibrational spectrum ; Author(s): Karlicky, Frantisek; Lepetit, Bruno; Kalus, Rene; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 126 Issue: 17 Article Number: 174305 DOI: 10.1063/1.2721564 Published: MAY 7 2007 Title: Is this a chemical bond? A theoretical study of Ng(2)@C-60 (Ng = He, Ne, Ar, Kr, Xe) ; Author(s): Krapp, Andreas; Frenking, Gernot; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 13 Issue: 29 Pages: 8256-8270 DOI: 10.1002/chem.200700467 Published: 2007 Title: Stability and structure of Na+Krn (n=1-20) clusters ; Author(s): Dhiflaoui, J.; Bouzouita, H.; Beffiche, H.; Source: COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B Book Series: AIP CONFERENCE PROCEEDINGS Volume: 2 Pages: 19-22 Part: Part a Published: 2007 Title: Third-order interactions in symmetry-adapted perturbation theory ; Author(s): Patkowski, Konrad; Szalewicz, Krzysztof; Jeziorski, Bogumil; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 125 Issue: 15 Article Number: 154107 DOI: 10.1063/1.2358353 Published: OCT 21 2006 Title: Potential energy surfaces for small alcohol dimers I: Methanol and ethanol ; Author(s): Rowley, Richard L.; Tracy, Christopher M.; Pakkanen, Tapani A.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 125 Issue: 15 Article Number: 154302 DOI: 10.1063/1.2356467 Published: OCT 21 2006 Title: Optimization of strong and weak coordinates ; Author(s): Swart, Marcel; Bickelhaupt, F. Matthias; Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Volume: 106 Issue: 12 Pages: 2536-2544 DOI: 10.1002/qua.21049 Published: OCT 2006 Title: Computational studies on thermodynamic properties, effective diameters, and free volume of argon using an ab initio potential ; Author(s): Nasrabad, Afshin Eskandari; Laghaei, Rozita; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 125 Issue: 8 Article Number: 084510 DOI: 10.1063/1.2338310 Published: AUG 28 2006 Title: Direct fit of extended Hartree-Fock approximate correlation energy model to spectroscopic data ; Author(s): Varandas, A. J. C.; Rodrigues, S. P. J.; Batista, V. M. O.; Source: CHEMICAL PHYSICS LETTERS Volume: 424 Issue: 4-6 Pages: 425-431 DOI: 10.1016/j.cplett.2006.04.084 Published: JUN 24 2006 Title: Semiempirical van der Waals correction to the density functional description of solids and molecular structures ; Author(s): Ortmann, F.; Bechstedt, F.; Schmidt, W. G.; Source: PHYSICAL REVIEW B Volume: 73 Issue: 20 Article Number: 205101 DOI: 10.1103/PhysRevB.73.205101 Published: MAY 2006 Title: A comment on "Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation" ; Author(s): van Mourik, T; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 115 Issue: 4 Pages: 274-275 DOI: 10.1007/s00214005-0013-0 Published: APR 2006 Title: Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions ; Author(s): Schwerdtfeger, P; Gaston, N; Krawczyk, RP; et al.; Source: PHYSICAL REVIEW B Volume: 73 Issue: 6 Article Number: 064112 DOI: 10.1103/PhysRevB.73.064112 Published: FEB 2006
60
Title: Analysis of charge, mass and energy of large gas cluster ions and applications for surface processing ; Author(s): Swenson, DR; Source: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS Volume: 241 Issue: 1-4 Pages: 599-603 DOI: 10.1016/j.nimb.2005.07.183 Published: DEC 2005 Title: Accurate interaction energies for argon, krypton, and benzene dimers from perturbation theory based on the Kohn-Sham model ; Author(s): Podeszwa, R; Szalewicz, K; Source: CHEMICAL PHYSICS LETTERS Volume: 412 Issue: 4-6 Pages: 488-493 DOI: 10.1016/j.cplett.2005.07.029 Published: SEP 5 2005 Title: Accurate ab initio potential for argon dimer including highly repulsive region ; Author(s): Patkowski, K; Murdachaew, G; Fou, CM; et al.; Source: MOLECULAR PHYSICS Volume: 103 Issue: 15-16 Pages: 2031-2045 DOI: 10.1080/00268970500130241 Published: AUG 10 2005 Title: Dynamics of core-ionization and excitation of molecules probed by multiple coincidence momentum imaging spectroscopy ; Author(s): Saito, N; De Fanis, A; Koyano, I; et al.; Source: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA Volume: 144 Special Issue: SI Pages: 103-107 DOI: 10.1016/j.elspec.2005.01.011 Published: JUN 2005 Title: Induced anisotropy of Ar-2: A state-of-the-art semiempirical model ; Author(s): Chrysos, M; Dixneuf, S; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 18 Article Number: 184315 DOI: 10.1063/1.1891665 Published: MAY 8 2005 Title: Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory ; Author(s): von Lilienfeld, OA; Tavernelli, I; Rothlisberger, U; et al.; Source: PHYSICAL REVIEW B Volume: 71 Issue: 19 Article Number: 195119 DOI: 10.1103/PhysRevB.71.195119 Published: MAY 2005 Title: Bound-state energies in argon trimers via a variational expansion: The effects from many-body corrections ; Author(s): Baccarelli, I; Gianturco, FA; Gonzalez-Lezana, T; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 14 Article Number: 144319 DOI: 10.1063/1.1879972 Published: APR 8 2005 Title: Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation ; Author(s): Lee, JS; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 113 Issue: 2 Pages: 87-94 DOI: 10.1007/s00214-004-0616-x Published: MAR 2005 Title: Intermolecular interactions via perturbation theory: From diatoms to biomolecules ; Author(s): Szalewicz, K; Patkowski, K; Jeziorski, B; Source: INTERMOLECULAR FORCES AND CLUSTERS II Book Series: Structure and Bonding Volume: 116 Pages: 43-117 DOI: 10.1007/430_004 Published: 2005 Title: Attachment and solvation of the H- dopant: Structures of NenH- and ArnH- clusters from energy-optimizing calculations ; Author(s): Sebastianelli, F; Gianturco, FA; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 41 Pages: 8633-8640 DOI: 10.1021/jp0492164 Published: OCT 14 2004 Title: Calculation of binary magnetic properties and potential energy curve in xenon dimer: Second virial coefficient of Xe-129 nuclear shielding ; Author(s): Hanni, M; Lantto, P; Runeberg, N; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 12 Pages: 5908-5919 DOI: 10.1063/1.1785146 Published: SEP 22 2004 Title: Replacement equivalence of H- and argon in small (Ar)(n)H- clusters from optimized structure calculations ; Author(s): Sebastianelli, F; Baccarelli, I; Di Paola, C; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 5 Pages: 2094-2104 DOI: 10.1063/1.1772367 Published: AUG 1 2004 Title: Photoelectron-photoion-photoion coincidence in Ar dimers ; Author(s): De Fanis, A; Oura, M; Saito, N; et al.; Source: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS Volume: 37 Issue: 12 Pages: L235-L242 Article Number: PII 61
S0953-4075(04)77190-4 DOI: 10.1088/0953-4075/37/12/L01 Published: JUN 28 2004 Title: High-resolution vacuum ultraviolet laser spectroscopy of the C 0(u)(+) <- X 0(g)(+) transition of Xe-2 ; Author(s): Wuest, A; Hollenstein, U; de Bruin, KG; et al.; Source: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE Volume: 82 Issue: 6 Pages: 750-761 DOI: 10.1139/V04-073 Published: JUN 2004 Title: Rydberg states of the rare gas dimers ; Author(s): Ginter, ML; Eden, JG; Source: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE Volume: 82 Issue: 6 Pages: 762-778 DOI: 10.1139/V04-089 Published: JUN 2004 Title: Main group atoms and dimers studied with a new relativistic ANO basis set ; Author(s): Roos, BO; Lindh, R; Malmqvist, PA; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 15 Pages: 2851-2858 DOI: 10.1021/jp031064+ Published: APR 15 2004 Title: High-resolution photoelectron spectroscopy and ab initio quantum chemistry ; Author(s): Willitsch, S; Wuest, A; Merkt, F; Source: CHIMIA Volume: 58 Issue: 5 Pages: 281-286 DOI: 10.2533/000942904777677830 Published: 2004 Title: Monte Carlo simulations of thermodynamic properties of argon, krypton and xenon in liquid and gas state using new ab initio pair potentials ; Author(s): Malijevsky, A; Malijevsky, A; Source: MOLECULAR PHYSICS Volume: 101 Issue: 22 Pages: 3335-3340 DOI: 10.1080/00268970310001638808 Published: NOV 20 2003 67. Correlated ab initio study of nuvleic acid bases and their tautomers in the gas phase, microgydrated environment and in aqueaus solution: 1. cytosine. S.A. Trygubenko, T.V. Bogdan, M. Rueda, M. Orozco, F. J. Luque, J. Šponer, P. Slavíček, P. Hobza, Phys. Chem. Chem. Phys. 4 (2002) 4192. IF 3,412, počet citací (počet citací s vyloučením autocitací): 102/102 Citováno v: Title: VUV photoionization of gas phase adenine and cytosine: A comparison between oven and aerosol vaporization; Author(s): Touboul, D.; Gaie-Levrel, F.; Garcia, G. A.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 138 Issue: 9 Article Number: 094203 DOI: 10.1063/1.4793734 Published: MAR 7 2013 Title: The Adiabatic Ionization Energy and Triplet T-1 Energy of Jet-Cooled Keto-Amino Cytosine; Author(s): Lobsiger, Simon; Leutwyler, Samuel; Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 23 Pages: 3576-3580 DOI: 10.1021/jz301719h Published: DEC 6 2012 Title: Gas-Phase Studies of Substrates for the DNA Mismatch Repair Enzyme MutY; Author(s): Michelson, Anna Zhachkina; Rozenberg, Aleksandr; Tian, Yuan; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 48 Pages: 19839-19850 DOI: 10.1021/ja309082k Published: DEC 5 2012 Title: Amino-Imino Adenine Tautomerism Induced by the Cooperative Effect between Metal Ion and H2O/NH3; Author(s): Ai, Hongqi; Chen, Jinpeng; Zhang, Chong; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 46 Pages: 13624-13636 DOI: 10.1021/jp308937k Published: NOV 22 2012 Title: Quantum-chemical study on adenine nitrosonium complexes; Author(s): Andreev, R. V.; Borodkin, G. I.; Shubin, V. G.; Source: RUSSIAN JOURNAL OF ORGANIC CHEMISTRY Volume: 48 Issue: 10 Pages: 1337-1344 DOI: 10.1134/S1070428012100144 Published: OCT 2012 Title: Reactions of an Osmium-Hexahydride Complex with Cytosine, Deoxycytidine, and Cytidine: The Importance of the Minor Tautomers; Author(s): Esteruelas, Miguel A.; GarciaRaboso, Jorge; Olivan, Montserrat; Source: INORGANIC CHEMISTRY Volume: 51 Issue: 17 Pages: 9522-9528 DOI: 10.1021/ic3013238 Published: SEP 3 2012 Title: Quantum-chemical study on uracil and thymine nitrosonium complexes; Author(s): Andreev, R. V.; Borodkin, G. I.; Shubin, V. G.; Source: RUSSIAN JOURNAL OF ORGANIC CHEMISTRY Volume: 48 Issue: 9 Pages: 1216-1221 DOI: 62
10.1134/S1070428012090114 Published: SEP 2012 Title: Gas-Phase Hydration Thermochemistry of Sodiated and Potassiated Nucleic Acid Bases; Author(s): Wincel, Henryk; Source: JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY Volume: 23 Issue: 9 Pages: 1479-1487 DOI: 10.1007/s13361-012-0436-5 Published: SEP 2012 Title: Gas-Phase Studies of Purine 3-Methyladenine DNA Glycosylase II (AlkA) Substrates; Author(s): Michelson, Anna Zhachkina; Chen, Mu; Wang, Kai; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 134 Issue: 23 Pages: 9622-9633 DOI: 10.1021/ja211960r Published: JUN 13 2012 Title: Correlated Ab Initio Quantum Chemical Study of the Interaction of the Na+, Mg2+, Ca2+, and Zn2+ Ions with the Tautomers of Cytosine; Author(s): Kobayashi, Rika; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 20 Pages: 4987-4994 DOI: 10.1021/jp302695r Published: MAY 24 2012 Title: Possibility of tracking imino-amino tautomerism of cytosine by ultra-short laser pulses using high-order harmonic generation; Author(s): Thi-Hien Nguyen; Van-Hung Hoang; NgocTram Hoang-Do; et al.; Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 988 Pages: 92-97 DOI: 10.1016/j.comptc.2012.02.037 Published: MAY 15 2012 Title: Systematic Studies of the Methylation of DNA Base Molecules from First-principles; Author(s): Lee, Geunjung; Yoon, Young-Gui; Source: JOURNAL OF THE KOREAN PHYSICAL SOCIETY Volume: 60 Issue: 9 Pages: 1333-1338 DOI: 10.3938/jkps.60.1333 Published: MAY 2012 Title: Electron Affinities of Uracil: Microsolvation Effects and Polarizable Continuum Model; Author(s): Melichercik, Miroslav; Pasteka, Lukas F.; Neogrady, Pavel; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 9 Pages: 2343-2351 DOI: 10.1021/jp211994k Published: MAR 8 2012 Title: Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil; Author(s): Romancova, Ingrid; Chval, Zdenek; Predota, Milan; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 116 Issue: 7 Pages: 1786-1793 DOI: 10.1021/jp208823f Published: FEB 23 2012 Title: Spontaneous tunneling and near-infrared-induced interconversion between the aminohydroxy conformers of cytosine; Author(s): Reva, Igor; Nowak, Maciej J.; Lapinski, Leszek; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 6 Article Number: 064511 DOI: 10.1063/1.3683217 Published: FEB 14 2012 Title: Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations; Author(s): Cao, Guo-Jin; Xu, Hong-Guang; Li, Ren-Zhong; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 1 Article Number: 014305 DOI: 10.1063/1.3671945 Published: JAN 7 2012 Title: Tautomerization in the formation and collision-induced dissociation of alkali metal cation-cytosine complexes; Author(s): Yang, Zhibo; Rodgers, M. T.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 14 Issue: 13 Pages: 4517-4526 DOI: 10.1039/c2cp23794f Published: 2012 Title: Theoretical Study of the Intramolecular Proton Transfer in the Tautomers of Cytosine Assisted by Water; Author(s): Zheng Haitao; Zhao Dongxia; Yang Zhongzhi; Source: CHINESE JOURNAL OF CHEMISTRY Volume: 29 Issue: 11 Pages: 2243-2248 DOI: 10.1002/cjoc.201180387 Published: NOV 2011 Title: Disentangling Intrinsic Ultrafast Excited-State Dynamics of Cytosine Tautomers; Author(s): Ho, Jr-Wei; Yen, Hung-Chien; Chou, Wei-Kuang; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 30 Pages: 8406-8418 DOI: 10.1021/jp205603w Published: AUG 4 2011 Title: Comprehensive Core-Level Study of the Effects of Isomerism, Halogenation, and Methylation on the Tautomeric Equilibrium of Cytosine; Author(s): Feyer, Vitaliy; Plekan, 63
Oksana; Kivimaeki, Antti; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 115 Issue: 26 Pages: 7722-7733 DOI: 10.1021/jp2017506 Published: JUL 7 2011 Title: Mechanism of the Isotopic Exchange Reaction of the 5-H Hydrogen of Uracil Derivatives in Water and Nonprotic Solvents; Author(s): Dracinsky, Martin; Jansa, Petr; Chocholousova, Jana; et al.; Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY Issue: 4 Pages: 777-785 DOI: 10.1002/ejoc.201001335 Published: FEB 2011 Title: Shape resonance states of the low-energy electron attachments to DNA base tautomers; Author(s): Wang, Yong-Feng; Tian, Shan Xi; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 13 Pages: 6169-6175 DOI: 10.1039/c0cp01721c Published: 2011 Title: Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study; Author(s): Bazso, Gabor; Tarczay, Gyoergy; Fogarasi, Geza; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 15 Pages: 6799-6807 DOI: 10.1039/c0cp02354j Published: 2011 Title: Five isomers of monomeric cytosine and their interconversions induced by tunable UV laser light; Author(s): Lapinski, Leszek; Reva, Igor; Nowak, Maciej J.; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 20 Pages: 96769684 DOI: 10.1039/c0cp02812f Published: 2011 Title: A Time-Dependent Picture of the Ultrafast Deactivation of keto-Cytosine Including Three-State Conical Intersections; Author(s): Gonzalez-Vazquez, Jesus; Gonzalez, Leticia; Source: CHEMPHYSCHEM Volume: 11 Issue: 17 Pages: 3617-3624 DOI: 10.1002/cphc.201000557 Published: DEC 3 2010 Title: Guanine in Water Solution: Comprehensive Study of Hydration Cage Versus Continuum Solvation Model; Author(s): Shukla, Manoj K.; Leszczynski, Jerzy; Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Volume: 110 Issue: 15 Special Issue: SI Pages: 3027-3039 DOI: 10.1002/qua.22873 Published: DEC 2010 Title: Cytosine-Cytosinium Dimer Behavior in a Cocrystal with a Decavanadate Anion as a Function of the Temperature; Author(s): Bosnjakovic-Pavlovic, Nada; Spasojevic-de Bire, Anne; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 114 Issue: 39 Pages: 10664-10675 DOI: 10.1021/jp100742g Published: OCT 7 2010 Title: Tautomerism in Cytosine and Uracil: A Theoretical and Experimental X-ray Absorption and Resonant Auger Study; Author(s): Feyer, Vitaliy; Plekan, Oksana; Richter, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 114 Issue: 37 Pages: 10270-10276 DOI: 10.1021/jp105062c Published: SEP 23 2010 Title: An ab initio and AIM investigation into the hydration of 2-thioxanthine; Author(s): Yuan, Xiu-Xiang; Wang, Yan-Fang; Wang, Xin; et al.; Source: CHEMISTRY CENTRAL JOURNAL Volume: 4 Article Number: 6 DOI: 10.1186/1752-153X-4-6 Published: MAR 23 2010 Title: Hydration of the Lowest Triplet States of the DNA/RNA Pyrimidines; Author(s): Rasmussen, Andrew M.; Lind, Maria C.; Kim, Sunghwan; et al.; Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 6 Issue: 3 Pages: 930-939 DOI: 10.1021/ct900478c Published: MAR 2010 Title: Tautomeric Equilibrium of Uracil and Thymine in Model Protein-Nucleic Acid Contacts. Spectroscopic and Quantum Chemical Approach; Author(s): Samijlenko, Svitlana P.; Yurenko, Yevgen P.; Stepanyugin, Andriy V.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 3 Pages: 1454-1461 DOI: 10.1021/jp909099a Published: JAN 28 2010 Title: Modeling the Dissociative Hydrolysis of the Natural DNA Nucleosides; Author(s): Przybylski, Jennifer L.; Wetmore, Stacey D.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 114 Issue: 2 Pages: 1104-1113 DOI: 10.1021/jp9098717
64
Published: JAN 21 2010 Title: Theoretical Insights into Dispersion and Hydrogen-Bonding Interactions in Biomolecular Systems; Author(s): Pavlov, Alexander; Mitrasinovic, Petar M.; Source: CURRENT ORGANIC CHEMISTRY Volume: 14 Issue: 2 Pages: 129-137 Published: JAN 2010 Title: Potential-Energy and Free-Energy Surfaces; Author(s): Hobza, Pavel; Mueller-Dethlefs, Klaus; Source: NON-COVALENT INTERACTIONS: THEORY AND EXPERIMENT Book Series: RSC Theoretical and Computational Chemistry Series Issue: 2 Pages: 70-133 Published: 2010 Title: Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations; Author(s): Kostko, Oleg; Bravaya, Ksenia; Krylov, Anna; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 12 Pages: 2860-2872 DOI: 10.1039/b921498d Published: 2010 Title: NIR-laser-induced selective rotamerization of hydroxy conformers of cytosine; Author(s): Lapinski, Leszek; Nowak, Maciej J.; Reva, Igor; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 33 Pages: 9615-9618 DOI: 10.1039/c0cp00177e Published: 2010 Title: Excited-State Dynamics of Cytosine Tautomers; Author(s): Kosma, Kyriaki; Schroeter, Christian; Samoylova, Elena; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 46 Pages: 16939-16943 DOI: 10.1021/ja907355a Published: NOV 25 2009 Title: Gas-Phase Thermochemical Properties of the Damaged Base O(6)-Methylguanine versus Adenine and Guanine; Author(s): Zhachkina, Anna; Liu, Min; Sun, Xuejun; et al.; Source: JOURNAL OF ORGANIC CHEMISTRY Volume: 74 Issue: 19 Pages: 7429-7440 DOI: 10.1021/jo901479m Published: OCT 2 2009 Title: Hydration of guanine: Electronic singlet excited states for complexes with 19 and 27 water molecules; Author(s): Shukla, M. K.; Leszczynski, Jerzy; Source: CHEMICAL PHYSICS LETTERS Volume: 478 Issue: 4-6 Pages: 254-259 DOI: 10.1016/j.cplett.2009.07.081 Published: AUG 27 2009 Title: Catalysis Effects of Water Molecules and of Charge on Intramolecular Proton Transfer of Uracil; Author(s): Li, Dejie; Ai, Hongqi; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 113 Issue: 34 Pages: 11732-11742 DOI: 10.1021/jp9031833 Published: AUG 27 2009 Title: Isotopic Exchange of Hydrogen at C-5 in Pyrimidine Derivatives: Tautomers with an sp(3)-Hybridised C-5 Carbon Atom; Author(s): Dracinsky, Martin; Holy, Antonin; Jansa, Petr; et al.; Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY Issue: 24 Pages: 4117-4122 DOI: 10.1002/ejoc.200900529 Published: AUG 2009 Title: Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides; Author(s): Bouteiller, Yves; Poully, Jean Christophe; Desfrancois, Charles; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 22 Pages: 63016307 DOI: 10.1021/jp901570r Published: JUN 4 2009 Title: Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study; Author(s): Feyer, Vitaliy; Plekan, Oksana; Richter, Robert; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 19 Pages: 57365742 DOI: 10.1021/jp900998a Published: MAY 14 2009 Title: Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations; Author(s): Slavicek, Petr; Winter, Bernd; Faubel, Manfred; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 18 Pages: 6460-6467 DOI: 10.1021/ja8091246 Published: MAY 13 2009 Title: 2-Aminopyrimidine Derivatives Exhibiting Anion-pi Interactions: A Combined 65
Crystallographic and Theoretical Study; Author(s): Garcia-Raso, Angel; Alberti, Francisca M.; Fiol, Juan J.; et al.; Source: CRYSTAL GROWTH & DESIGN Volume: 9 Issue: 5 Pages: 2363-2376 DOI: 10.1021/cg801245g Published: MAY 2009 Title: Enthalpies of Formation of DNA and RNA Nucleobases from G3X Theory; Author(s): Dorofeeva, Olga V.; Vogt, Natalja; Source: JOURNAL OF CHEMICAL AND ENGINEERING DATA Volume: 54 Issue: 4 Pages: 1348-1352 DOI: 10.1021/je800977n Published: APR 2009 Title: Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to Pt-II Complexes; Author(s): van der Wijst, Tushar; Guerra, Celia Fonseca; Swart, Marcel; et al.; Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 15 Issue: 1 Pages: 209-218 DOI: 10.1002/chem.200801476 Published: 2009 Title: Promotion of rare nucleobase tautomers by metal binding; Author(s): Lippert, Bernhard; Gupta, Deepali; Source: DALTON TRANSACTIONS Issue: 24 Pages: 4619-4634 DOI: 10.1039/b823087k Published: 2009 Title: Linear dichroism spectroscopy of gas phase biological molecules embedded in superfluid helium droplets; Author(s): Kong, Wei; Pei, Linsen; Zhang, Jie; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 28 Issue: 1 Pages: 33-52 Article Number: PII 909650972 DOI: 10.1080/01442350802573678 Published: 2009 Title: Microhydration of guanine center dot center dot center dot cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium; Author(s): Zeleny, Tomas; Hobza, Pavel; Kabelac, Martin; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 18 Pages: 3430-3435 DOI: 10.1039/b819350a Published: 2009 Title: Gas-Phase Thermochemical Properties of Pyrimidine Nucleobases; Author(s): Liu, Min; Li, Tingting; Amegayibor, F. Sedinam; et al.; Source: JOURNAL OF ORGANIC DOI: 10.1021/jo801822s CHEMISTRY Volume: 73 Issue: 23 Pages: 9283-9291 Published: DEC 5 2008 Title: Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study; Author(s): Fogarasi, Geza; Source: CHEMICAL PHYSICS Volume: 349 Issue: 1-3 Pages: 204-209 DOI: 10.1016/j.chemphys.2008.02.016 Published: JUN 16 2008 Title: Hydration-dependent structural deformation of guanine in the electronic singlet excited state; Author(s): Shukla, M. K.; Leszczynski, Jerzy; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 112 Issue: 16 Pages: 5139-5152 DOI: 10.1021/jp7100557 Published: APR 24 2008 Title: From Gas-Phase to Solution; Author(s): Schermann, Jean-Pierre; Source: SPECTROSCOPY AND MODELLING OF BIOMOLECULAR BUILDING BLOCKS Pages: 389-465 DOI: 10.1016/B978-044452708-0.50013-7 Published: 2008 Title: Anion-pi interactions in bisadenine derivatives: A combined crystallographic and theoretical study; Author(s): Garcia-Raso, Angel; Alberti, Francisca M.; Fiol, Juan J.; et al.; Source: INORGANIC CHEMISTRY Volume: 46 Issue: 25 Pages: 10724-10735 DOI: 10.1021/ic701555n Published: DEC 10 2007 Title: Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-adenine-cytosine mispairs: An ab initio study; Author(s): Schreiber, Marko; Gonzalez, Leticia; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 28 Issue: 14 Pages: 22992308 DOI: 10.1002/jcc.20743 Published: NOV 15 2007 Title: Cytosine neutral molecules and cation-radicals in the gas-phase structures, energetics, ion chemistry, and neutralization-reionization mass spectrometry; Author(s): Wolken, Jill K.; Yao, Chunxiang; Turecek, Frantiek; et al.; Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY Volume: 267 Issue: 1-3 Pages: 30-42 DOI: 10.1016/j.ijms.2007.02.016 Published: NOV 1 2007
66
Title: Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: A review; Author(s): Shukla, M. K.; Leszczynski, Jerzy; Source: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS Volume: 25 Issue: 1 Pages: 93-118 Published: AUG 2007 Title: Dissection of the recognition properties of p38 MAP kinase. Determination of the binding mode of a new pyridinyl-heterocycle inhibitor family; Author(s): Soliva, Robert; Gelpi, Josep Lluis; Almansa, Carmen; et al.; Source: JOURNAL OF MEDICINAL CHEMISTRY Volume: 50 Issue: 2 Pages: 283-293 DOI: 10.1021/jm061073h Published: JAN 25 2007 Title: Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: Complete basis set calculations at the MP2 and CCSD(T) levels; Author(s): Rejnek, Jaroslav; Hobza, Pavel; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 111 Issue: 3 Pages: 641-645 DOI: 10.1021/jp0661692 Published: JAN 25 2007 Title: Hydration and stability of nucleic acid bases and base pairs; Author(s): Kabelac, Martin; Hobza, Pavel; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 9 Issue: 8 Pages: 903-917 DOI: 10.1039/b614420a Published: 2007 Title: Reaction mechanism of uracil bromination by HBrO: A new way to generate the enolketo form of 5-bromouracil; Author(s): Hu, Xingbang; Li, Haoran; Liang, Wanchun; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 110 Issue: 38 Pages: 11188-11193 DOI: 10.1021/jp062935t Published: SEP 28 2006 Title: Vibrational dynamics of DNA. II. Deuterium exchange effects and simulated IR absorption spectra; Author(s): Lee, Chewook; Cho, Minhaeng; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 125 Issue: 11 Article Number: 114509 DOI: 10.1063/1.2213258 Published: SEP 21 2006 Title: Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases; Author(s): Forde, Gareth K.; Forde, Aviane E.; Hill, Glake; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 110 Issue: 31 Pages: 15564-15571 DOI: 10.1021/jp056574d Published: AUG 10 2006 Title: Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: A correlated ab initio quantum chemical study; Author(s): Kabelac, Martin; Hobza, Pavel; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 110 Issue: 29 Pages: 14515-14523 DOI: 10.1021/jp062249u Published: JUL 27 2006 Title: Density functional theory calculations on tautomerism of 5-fluorocytosine; Author(s): Li Bao-Zong; Source: ACTA CHIMICA SINICA Volume: 64 Issue: 13 Pages: 1299-1303 Published: JUL 14 2006 Title: Hydrogen-bonding between cytosine and water: Computational evidence for a ringopened complex; Author(s): Hunter, KC; Wetmore, SD; Source: CHEMICAL PHYSICS LETTERS Volume: 422 Issue: 4-6 Pages: 500-506 DOI: 10.1016/j.cplett.2006.02.092 Published: MAY 10 2006 Title: Potential energy surfaces of the microhydrated guanine(...)cytosine base pair and its methylated analogue; Author(s): Zendlova, L; Hobza, P; Kabelac, M; Source: CHEMPHYSCHEM Volume: 7 Issue: 2 Pages: 439-447 DOI: 10.1002/cphc.200500311 Published: FEB 13 2006 Title: Benzoderivatives of nucleic acid bases as modified DNA building blocks; Author(s): Huertas, O; Blas, JR; Soteras, I; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 110 Issue: 2 Pages: 510-518 DOI: 10.1021/jp052126u Published: JAN 19 2006 Title: The world of non-covalent interactions: 2006; Author(s): Hobza, P; Zahradnik, R; Muller-Dethlefs, K; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 71 Issue: 4 Pages: 443-531 DOI: 10.1135/cccc20060443 Published: 2006
67
Title: Stabilization of very rare tautomers of 1-methylcytosine by an excess electron; Author(s): Haranczyk, M; Rak, J; Gutowski, M; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 50 Pages: 11495-11503 DOI: 10.1021/jp0535590 Published: DEC 22 2005 Title: Gas-phase tautomers of protonated 1-methylcytosine. Preparation, energetics, and dissociation mechanisms; Author(s): Yao, CX; Cuadrado-Peinado, ML; Polasek, M; et al.; Source: JOURNAL OF MASS SPECTROMETRY Volume: 40 Issue: 11 Pages: 14171428 DOI: 10.1002/jms.923 Published: NOV 2005 Title: The hydrogen bonding properties of cytosine: A computational study of cytosine complexed with hydrogen fluoride, water, and ammonia; Author(s): Hunter, KC; Rutledge, LR; Wetmore, SD; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 42 Pages: 9554-9562 DOI: 10.1021/jp0527709 Published: OCT 27 2005 Title: Tautomeric equilibria in relation to Pi-electron delocalization; Author(s): Raczynska, ED; Kosinska, W; Osmialowski, B; et al.; Source: CHEMICAL REVIEWS Volume: 105 Issue: 10 Pages: 3561-3612 DOI: 10.1021/cr030087h Published: OCT 2005 Title: Quantum chemical investigation of the electronic spectra of the keto, enol, and ketoimine tautomers of cytosine; Author(s): Tomic, K; Tatchen, J; Marian, CM; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 37 Pages: 8410-8418 DOI: 10.1021/jp051510o Published: SEP 22 2005 Title: Effect of hydration on the lowest singlet pi pi* excited-state geometry of guanine: A theoretical study; Author(s): Shukla, MK; Leszczynski, J; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 109 Issue: 36 Pages: 17333-17339 DOI: 10.1021/jp0520751 Published: SEP 15 2005 Title: Vibrational spectroscopy of the G center dot center dot center dot C base pair: Experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings; Author(s): Brauer, B; Gerber, RB; Kabelac, M; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 31 Pages: 6974-6984 DOI: 10.1021/jp051767m Published: AUG 11 2005 Title: Theoretical study of the interaction between cytosine and hydrogen peroxide; Author(s): Wysokinski, R; Bienko, DC; Michalska, D; et al.; Source: CHEMICAL PHYSICS Volume: 315 Issue: 1-2 Pages: 17-26 DOI: 10.1016/j.chemphys.2005.03.019 Published: AUG 8 2005 Title: Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study; Author(s): Kabelac, M; Zendlova, L; Reha, D; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 109 Issue: 24 Pages: 12206-12213 DOI: 10.1021/jp045970d Published: JUN 23 2005 Title: Non-planarity and solvent effects on structural and polarizability properties of cytosine tautomers; Author(s): Alparone, A; Millefiori, A; Millefiori, S; Source: CHEMICAL PHYSICS Volume: 312 Issue: 1-3 Pages: 261-274 DOI: 10.1016/j.chemphys.2004.12.005 Published: JUN 6 2005 Title: Structure and binding energy of anion-pi and cation-pi complexes: A comparison of MP2, RI-MP2, DFT, and DF-DFT methods; Author(s): Quinonero, D; Garau, C; Frontera, A; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 20 Pages: 4632-4637 DOI: 10.1021/jp044616c Published: MAY 26 2005 Title: A density functional theory study for the hydrogen-bonded nucleic acid base pair: Cytosine dimer; Author(s): Sahu, PK; Mishra, RK; Lee, SL; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 12 Pages: 2887-2893 DOI: 10.1021/jp0459965 Published: MAR 31 2005 Title: Multiple tautomers of cytosine identified and characterized by infrared laser spectroscopy in helium nanodroplets: probing structure using vibrational transition moment angles; Author(s): Choi, MY; Dong, F; Miller, RE; Source: PHILOSOPHICAL 68
TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Volume: 363 Issue: 1827 Pages: 393-412 DOI: 10.1098/rsta.2004.1499 Published: FEB 15 2005 Title: Mutagenic properties of 5-halogenuracils: Correlated quantum chemical ab initio study; Author(s): Hanus, M; Kabelac, M; Nachtigallova, D; et al.; Source: BIOCHEMISTRY Volume: 44 Issue: 5 Pages: 1701-1707 DOI: 10.1021/bi048112g Published: FEB 8 2005 Title: Hydration Gibbs energies of nucleic acid bases determined by Gibbs energy perturbation, continuous and hybrid approaches; Author(s): Fanfrlik, J; Rejnek, J; Hanus, M; et al.; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 70 Issue: 11 Pages: 1756-1768 DOI: 10.1135/cccc20051756 Published: 2005 Title: Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine; Author(s): Rejnek, J; Hanus, M; Labelac, M; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 7 Issue: 9 Pages: 2006-2017 DOI: 10.1039/b501499a Published: 2005 Title: A study of the tautomeric equilibria of 2-hydroxypyridine/2-oxopyridine and of cytosine in water using the coupled reference interaction site model(RISM)/molecular dynamics (MD) approach; Author(s): Freedman, H; Nguyen, HN; Truong, TN; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 108 Issue: 49 Pages: 19043-19048 DOI: 10.1021/jp046453y Published: DEC 9 2004 Title: Theoretical study of the acidity and basicity of the cytosine tautomers and their 1 : 1 complexes with water; Author(s): Chandra, AK; Michalska, D; Wysokinsky, R; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 44 Pages: 9593-9600 DOI: 10.1021/jp040206c Published: NOV 4 2004 Title: Effects of protonation on proton-transfer processes in guanine-cytosine Watson-Crick base pairs; Author(s): Noguera, M; Sodupe, M; Bertran, J; Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 112 Issue: 4 Pages: 318-326 DOI: 10.1007/s00214004-0591-2 Published: SEP 2004 Title: The influence of a sugar-phosphate backbone on the cisplatin-bridged BpB ' models of DNA purine bases. Quantum chemical calculations of Pt(II) bonding characteristics; Author(s): Zeizinger, M; Burda, JV; Leszczynski, J; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 6 Issue: 13 Pages: 3585-3590 DOI: 10.1039/b317052g Published: JUL 7 2004 Title: Theoretical studies of the unimolecular and bimolecular tautomerization of cytosine; Author(s): Yang, ZB; Rodgers, MT; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 6 Issue: 10 Pages: 2749-2757 DOI: 10.1039/b315089e Published: MAY 21 2004 Title: Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment, and in aqueous solution. Part 3. Adenine; Author(s): Hanus, M; Kabelac, M; Rejnek, J; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 108 Issue: 6 Pages: 2087-2097 DOI: 10.1021/jp036090m Published: FEB 12 2004 Title: Systematic quantum chemical study of DNA-base tautomers; Author(s): Piacenza, M; Grimme, S; Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 25 Issue: 1 Pages: 83-98 DOI: 10.1002/jcc.10365 Published: JAN 15 2004 Title: Unique tautomeric properties of isoguanine; Author(s): Blas, JR; Luque, FJ; Orozco, M; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 126 Issue: 1 Pages: 154-164 DOI: 10.1021/ja036806r Published: JAN 14 2004 Title: Electron binding to nucleic acid bases. Experimental and theoretical studies. A review; Author(s): Svozil, D; Jungwirth, P; Havlas, Z; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 69 Issue: 7 Pages: 1395-1428 DOI: 10.1135/cccc20041395 Published: 2004
69
Title: The nucleobase cytosine and the cytosine dimer investigated by double resonance laser spectroscopy and ab initio calculations; Author(s): Nir, E; Hunig, I; Kleinermanns, K; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 5 Issue: 21 Pages: 4780-4785 DOI: 10.1039/b310396j Published: NOV 1 2003 Title: Hydrogen atom addition to cytosine, 1-methylcytosine, and cytosine-water complexes. A computational study of a mechanistic dichotomy; Author(s): Turecek, F; Yao, CX; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 107 Issue: 43 Pages: 9221-9231 DOI: 10.1021/jp030698d Published: OCT 30 2003 Title: Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Guanine: Surprising stabilization of rare tautomers in aqueous solution; Author(s): Hanus, M; Ryjacek, F; Kabelac, M; et al.; Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 125 Issue: 25 Pages: 7678-7688 DOI: 10.1021/ja034245y Published: JUN 25 2003 Title: Hydration of sulfo and methyl groups in dimethyl sulfoxide is accompanied by the formation of red-shifted hydrogen bonds and improper blue-shifted hydrogen bonds: An ab initio quantum chemical study; Author(s): Mrazkova, E; Hobza, P; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 107 Issue: 7 Pages: 1032-1039 DOI: 10.1021/jp026895e Published: FEB 20 2003 Title: Molecular interactions of nucleic acid bases. A review of quantum-chemical studies; Author(s): Sponer, J; Hobza, P; Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS Volume: 68 Issue: 12 Pages: 2231-2282 DOI: 10.1135/cccc20032231 Published: 2003 Title: Estimates of quantum chemical molecular characteristics for complete basis sets; Author(s): Zahradnik, R; Sroubkova, L; Source: ISRAEL JOURNAL OF CHEMISTRY Volume: 43 Issue: 3-4 Pages: 243-265 DOI: 10.1560/KJPV-MPGQ-NVVX-252K Published: 2003 Title: On the convergence of the (Delta E-CCSD(T)-Delta E-MP2) term for complexes with multiple H-bonds; Author(s): Jurecka, P; Hobza, P; Source: CHEMICAL PHYSICS LETTERS Volume: 365 Issue: 1-2 Pages: 89-94 Article Number: PII S00092614(02)01423-9 DOI: 10.1016/S0009-2614(02)01423-9 Published: OCT 28 2002 68. Preference of cluster isomers as a result of quantum delocalization: Potential energy surfaces and intermolecular vibrational states of Ne...HBr, Ne...HI, and HI(Ar)n (n=1-6). P. Slavíček, M. Roeselová, P. Jungwirth, B. Schmidt, J. Chem. Phys. 114 (2001) 1539. IF 3,333, počet citací (počet citací s vyloučením autocitací): 24/17 Citováno v: Title: Calculation of the structure, potential energy surface, vibrational dynamics, and electric dipole properties for the Xe:HI van der Waals complex ; Author(s): Preller, M.; Grunenberg, J.; Bulychev, V. P.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 17 Article Number: 174302 DOI: 10.1063/1.3583817 Published: MAY 7 2011 Title: Microsolvation of cationic dimers in He-4 droplets: Geometries of A(2)(+)(He)(N) (A = Li, Na, K) from optimized energies ; Author(s): Marinetti, F.; Uranga-Pinia, L. I.; Coccia, E.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 49 Pages: 12289-12294 DOI: 10.1021/jp0748361 Published: DEC 13 2007 Title: Pressure broadening and shifting parameters for the spectral lines in the fundamental vibration-rotation bands of HBr and HI in mixtures with rare gases ; Author(s): Domanskaya, A. V.; Bulanin, M. O.; Kerl, K.; et al.; Source: JOURNAL OF MOLECULAR SPECTROSCOPY Volume: 243 Issue: 2 Pages: 155-161 DOI: 10.1016/j.jms.2007.02.015 Published: JUN 2007 Title: An experimental study of interaction-induced effects in the IR spectra of HI-Xe gas mixtures ; Author(s): Bulanin, M. O.; Domanskaya, A. V.; Kerl, K.; et al.; Source: MOLECULAR PHYSICS Volume: 104 Issue: 16-17 Pages: 2685-2690 DOI: 70
10.1080/00268970600817044 Published: AUG-SEP 2006 Title: Improved morphed potentials for Ar-HBr including scaling to the experimentally determined dissociation energy ; Author(s): Wang, Z; McIntosh, AL; McElmurry, BA; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 36 Pages: 81688179 DOI: 10.1021/jp0521104 Published: SEP 15 2005 Title: Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes ; Author(s): Murdachaew, G; Szalewicz, K; Jiang, H; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 23 Pages: 11839-11855 DOI: 10.1063/1.1809604 Published: DEC 15 2004 Title: Microwave spectrum of Ne : HBr: structural perspectives on Rg : HX, Rg = Ne, Ar, Kr; X = F, Cl, Br, I ; Author(s): Lucchese, RR; Bevan, JW; Lovas, FJ; Source: CHEMICAL PHYSICS LETTERS Volume: 398 Issue: 4-6 Pages: 544-552 DOI: 10.1016/j.cplett.2004.08.145 Published: NOV 11 2004 Title: Ab initio investigation on the structure and vibrational frequencies of Ne-2-OCS trimer ; Author(s): Yan, WZ; Zhu, H; Xie, DQ; et al.; Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 684 Issue: 1-3 Pages: 61-65 DOI: 10.1016/j.theochem.2004.06.037 Published: SEP 27 2004 Title: Potential energy surface and rovibrational states of the ground Ar-HI complex ; Author(s): Prosmiti, R; Lopez-Lopez, S; Garcia-Vela, A; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 120 Issue: 14 Pages: 6471-6477 DOI: 10.1063/1.1665467 Published: APR 8 2004 Title: Analysis of the submillimetre Ar : HI Sigma bending transition as a test of a morphed potential ; Author(s): McElmurry, BA; Lucchese, RR; Bevan, JW; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 6 Issue: 23 Pages: 5318-5323 DOI: 10.1039/b410579f Published: 2004 Title: Theoretical studies for structures and energetics of Rg(n)-N2O(Rg=He, Ne, Ar) clusters ; Author(s): Zhu, H; Xie, DQ; Yan, GS; Source: JOURNAL OF COMPUTATIONAL DOI: 10.1002/jcc.10347 CHEMISTRY Volume: 24 Issue: 15 Pages: 1839-1845 Published: NOV 30 2003 Title: Photodissociation of hydrogen halide molecules in different cluster environments ; Author(s): Buck, U; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 106 Issue: 43 Pages: 10049-10062 DOI: 10.1021/jp0208079 Published: OCT 31 2002 Title: An ab initio study of intermolecular potential for Ne-HBr complex ; Author(s): Zhang, Y; Shi, HY; Source: CHINESE JOURNAL OF CHEMISTRY Volume: 20 Issue: 8 Pages: 731-737 Published: AUG 2002 Title: A morphed ground state potential for Ne : HI based on microwave spectroscopy ; Author(s): Lin, P; Jabs, W; Lucchese, RR; et al.; Source: CHEMICAL PHYSICS LETTERS Volume: 356 Issue: 1-2 Pages: 101-108 Article Number: PII S0009-2614(02)00374-3 DOI: 10.1016/S0009-2614(02)00374-3 Published: APR 15 2002 Title: Theoretical chemistry 2001 ; Author(s): Gorling, A; Gauss, J; Hartke, B; Source: NACHRICHTEN AUS DER CHEMIE Volume: 50 Issue: 3 Pages: 327-335 Published: MAR 2002 Title: Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials ; Author(s): Tao, FM; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 20 Issue: 4 Pages: 617-643 DOI: 10.1080/01442350110071957 Published: OCT-DEC 2001 69. Size effects on photodissociation and caging of hydrogen bromide inside or on the surface of large inert clusters: From one to three icosahedral argon layers. P. Slavíček, P. Žďánská, P. Jungwirth, R. Baumfalk, U. Buck, J. Phys. Chem. A 104 (2000) 7793. IF 2,946, počet citací (počet citací s vyloučením autocitací): 28/20 71
Citováno v: Title: One-Electron Pseudo-Potential Determination of Stable Isomers of the Li*Ar-n Excited Clusters: Absorption Spectra ; Author(s): Ben Salem, F.; Rhouma, Mounir Ben El Hadj; Khelifi, Neji; Source: JOURNAL OF CLUSTER SCIENCE Volume: 23 Issue: 1 Special Issue: SI Pages: 115-131 DOI: 10.1007/s10876-011-0432-0 Published: MAR 2012 Title: Multiconfiguration time-dependent Hartree and classical dynamics studies of the photodissociation of HF and HCl molecules adsorbed on ice: Extension to three dimensions ; Author(s): Woittequand, S.; Toubin, C.; Monnerville, M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 19 Article Number: 194303 DOI: 10.1063/1.3263605 Published: NOV 21 2009 Title: Dynamics of electronic states and spin-flip for photodissociation of dihalogens in matrices: Experiment and semiclassical surface-hopping and quantum model Simulations for F-2 and CIF in solid Ar ; Author(s): Bargheer, M.; Cohen, A.; Gerber, R. B.; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 38 Pages: 9573-9585 DOI: 10.1021/jp071771t Published: SEP 27 2007 Title: Oriented xenon hydride molecules in the gas phase ; Author(s): Buck, Udo; Farnik, Michal; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 25 Issue: 4 Pages: 583-612 DOI: 10.1080/01442350600847746 Published: OCT-DEC 2006 Title: Wave packet study of the UV photodissociation of the Ar2HBr complex ; Author(s): Pouilly, B; Monnerville, M; Gatti, F; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 18 Article Number: 184313 DOI: 10.1063/1.1891725 Published: MAY 8 2005 Title: Quantum treatment of the Ar-Hl photodissociation dynamics ; Author(s): Lopez-Lopez, S; Prosmiti, R; Garcia-Vela, A; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 4 Pages: 1802-1809 DOI: 10.1063/1.1767092 Published: JUL 22 2004 Title: Photodissociation of HCl and small (HCl)(m) complexes in and on large Ar-n clusters ; Author(s): Nahler, NH; Farnik, M; Buck, U; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 3 Pages: 1293-1302 DOI: 10.1063/1.1763570 Published: JUL 15 2004 Title: Theoretical study of finite-temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaArn ; Author(s): Calvo, F; Spiegelman, F; Heitz, MC; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 118 Issue: 19 Pages: 8739-8753 DOI: 10.1063/1.1566950 Published: MAY 15 2003 Title: Transition state in metal atom reactions ; Author(s): Mestdagh, JM; Soep, B; Gaveau, MA; et al.; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 22 Issue: 2 Pages: 285-339 DOI: 10.1080/0144235031000086391 Published: APR-JUN 2003 Title: Using diffusion Monte Carlo to evaluate the initial conditions for classical studies of the photodissociation dynamics of HCl dimer ; Author(s): Auer, BM; McCoy, AB; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 107 Issue: 1 Pages: 4-12 DOI: 10.1021/jp0218261 Published: JAN 9 2003 Title: Photodissociation of the ArHBr complex investigated with the multiconfiguration timedependent Hartree approach ; Author(s): Trin, J; Monnerville, M; Pouilly, B; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 118 Issue: 2 Pages: 600-609 DOI: 10.1063/1.1523013 Published: JAN 8 2003 Title: FTIR-spectroscopy of isolated and argon coated (HBr)(n <= 4) clusters in supersonic slit-jet expansions ; Author(s): Haber, T; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 5 Issue: 7 Pages: 1365-1369 DOI: 10.1039/b212435a Published: 2003 Title: State-to-state ArHBr photodissociation quantum dynamics ; Author(s): Lepetit, B; Lemoine, D; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 117 Issue: 19 72
Pages: 8676-8685 DOI: 10.1063/1.1514213 Published: NOV 15 2002 Title: Spectroscopy of calcium deposited on large argon clusters ; Author(s): Gaveau, MA; Briant, M; Fournier, PR; et al.; Source: EUROPEAN PHYSICAL JOURNAL D Volume: 21 Issue: 2 Pages: 153-161 DOI: 10.1140/epjd/e2002-00201-5 Published: NOV 2002 Title: Photodissociation of hydrogen halide molecules in different cluster environments ; Author(s): Buck, U; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 106 Issue: 43 Pages: 10049-10062 DOI: 10.1021/jp0208079 Published: OCT 31 2002 Title: Excited state reactions of metals on clusters: Full dynamics of the Ca* plus HBr reaction on Ar-2000 ; Author(s): Briant, M; Fournier, PR; Gaveau, MA; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 117 Issue: 10 Pages: 5036-5047 DOI: 10.1063/1.1498472 Published: SEP 8 2002 Title: Stereodynamics and control effects in the ultraviolet photolysis of Ar-HBr ; Author(s): Prosmiti, R; Garcia-Vela, A; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 117 Issue: 1 Pages: 100-109 DOI: 10.1063/1.1480866 Published: JUL 1 2002 Title: Photodissociation and caging of HBr and HI molecules on the surface of large rare gas clusters ; Author(s): Baumfalk, R; Nahler, NH; Buck, U; Source: FARADAY DISCUSSIONS Volume: 118 Pages: 247-256 DOI: 10.1039/b008559f Published: 2001 Title: Vibrational excitation and caging following the photodissociation of small HBr clusters in and on large Ar clusters ; Author(s): Baumfalk, R; Nahler, NH; Buck, U; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 3 Issue: 12 Pages: 2372-2377 DOI: 10.1039/b009878g Published: 2001 Title: General discussion ; Author(s): van der Avoird; Buck; Miller; et al.; Source: FARADAY DISCUSSIONS Volume: 118 Pages: 295-314 Published: 2001 70. HCl photodissociation on argon clusters: Effects of sequential solvation and librational preexcitation. P. Žďánská, P. Slavíček, P. Jungwirth, J. Chem. Phys. 112 (2000) 10761. IF 3,333, počet citací (počet citací s vyloučením autocitací): 23/17 Citováno v: Title: Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice ; Author(s): Woittequand, S.; Duflot, D.; Monnerville, M.; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164717 DOI: 10.1063/1.2799519 Published: OCT 28 2007 Title: Wave packet study of the UV photodissociation of the Ar2HBr complex ; Author(s): Pouilly, B; Monnerville, M; Gatti, F; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 18 Article Number: 184313 DOI: 10.1063/1.1891725 Published: MAY 8 2005 Title: Complex autocorrelation function and energy spectrum by classical trajectory calculations ; Author(s): Zdanska, PR; Moiseyev, N; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 13 Pages: 6175-6185 DOI: 10.1063/1.1787489 Published: OCT 1 2004 Title: Quantum treatment of the Ar-Hl photodissociation dynamics ; Author(s): Lopez-Lopez, S; Prosmiti, R; Garcia-Vela, A; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 4 Pages: 1802-1809 DOI: 10.1063/1.1767092 Published: JUL 22 2004 Title: Photodissociation of HCl and small (HCl)(m) complexes in and on large Ar-n clusters ; Author(s): Nahler, NH; Farnik, M; Buck, U; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 3 Pages: 1293-1302 DOI: 10.1063/1.1763570 Published: JUL 15 2004 Title: Intracluster stereochemistry in van der Waals complexes: Steric effects in ultraviolet photodissociation of state-selected Ar-HOD/H2O ; Author(s): Votava, O; Mackenzie, SR; Nesbitt, DJ; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 120 Issue: 18 Pages: 8443-8452 DOI: 10.1063/1.1697394 Published: MAY 8 2004 73
Title: Theoretical studies for structures and energetics of Rg(n)-N2O(Rg=He, Ne, Ar) clusters ; Author(s): Zhu, H; Xie, DQ; Yan, GS; Source: JOURNAL OF COMPUTATIONAL DOI: 10.1002/jcc.10347 CHEMISTRY Volume: 24 Issue: 15 Pages: 1839-1845 Published: NOV 30 2003 Title: Photodissociation quantum dynamics of the Ar-HF(v=0) cluster ; Author(s): Prosmiti, R; Garcia-Vela, A; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 107 Issue: 28 Pages: 5397-5403 DOI: 10.1021/jp0303873 Published: JUL 17 2003 Title: Photodissociation of Cl-2 in helium clusters: an application of hybrid method of quantum wavepacket dynamics and path integral centroid molecular dynamics ; Author(s): Takayanagi, T; Shiga, M; Source: CHEMICAL PHYSICS LETTERS Volume: 372 Issue: 12 Pages: 90-96 DOI: 10.1016/S0009-2614(03)00368-3 Published: APR 22 2003 Title: Photodissociation of the ArHBr complex investigated with the multiconfiguration timedependent Hartree approach ; Author(s): Trin, J; Monnerville, M; Pouilly, B; et al.; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 118 Issue: 2 Pages: 600-609 DOI: 10.1063/1.1523013 Published: JAN 8 2003 Title: Ar center dot center dot center dot I(2): A model system for complex dynamics ; Author(s): Buchachenko, A; Halberstadt, N; Lepetit, B; et al.; Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY Volume: 22 Issue: 1 Pages: 153-202 DOI: 10.1080/0144235031000075726 Published: JAN-MAR 2003 Title: Photodissociation of HBr in and on Ar-n clusters: the role of the position of the molecule ; Author(s): Nahler, NH; Baumfalk, R; Buck, U; et al.; Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 5 Issue: 16 Pages: 3394-3401 DOI: 10.1039/b304511k Published: 2003 Title: State-to-state ArHBr photodissociation quantum dynamics ; Author(s): Lepetit, B; Lemoine, D; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 117 Issue: 19 Pages: 8676-8685 DOI: 10.1063/1.1514213 Published: NOV 15 2002 Title: Photodissociation of hydrogen halide molecules in different cluster environments ; Author(s): Buck, U; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 106 Issue: 43 Pages: 10049-10062 DOI: 10.1021/jp0208079 Published: OCT 31 2002 Title: Stereodynamics and control effects in the ultraviolet photolysis of Ar-HBr ; Author(s): Prosmiti, R; Garcia-Vela, A; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 117 Issue: 1 Pages: 100-109 DOI: 10.1063/1.1480866 Published: JUL 1 2002 Title: Quantum interference effects in the ultraviolet photolysis of Ar-HCl following partial fragmentation into H+Ar-Cl ; Author(s): Juanes-Marcos, JC; Garcia-Vela, A; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 106 Issue: 2 Pages: 236-243 DOI: 10.1021/jp0136213 Published: JAN 17 2002 Title: Photodissociation dynamics of molecular fluorine in an argon matrix induced by ultrashort laser pulses ; Author(s): Chaban, G; Gerber, RB; Korolkov, MV; et al.; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 105 Issue: 12 Pages: 2770-2782 DOI: 10.1021/jp0041631 Published: MAR 29 2001 71. First electronically excited state of the water-argon complex: an analytical fit to the CASPT2 potential. P. Slavíček, D. Nachtigallová, P. Jungwirth, Chem. Phys. Lett. 300 (1999) 561. IF 2,337, počet citací (počet citací s vyloučením autocitací): 3/3 Citováno v: Title: Simulation of electronic excitation in the liquid state by quantum mechanical charge field molecular dynamics ; Author(s): Bene, Gabriel E.; Hofer, Thomas S.; Randolf, Bernhard R.; et al.; Source: CHEMICAL PHYSICS LETTERS Volume: 521 Pages: 74-77 DOI: 10.1016/j.cplett.2011.11.066 Published: JAN 10 2012 Title: Multiple configuration quantum/classical studies of the photodissociation dynamics of Ar-H2O ; Author(s): Feng, C; McCoy, AB; Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 41 Pages: 8819-8826 DOI: 10.1021/jp0490958 74
Published: OCT 14 2004 Title: Solvation effects in large binary van der Waals clusters with high doping rates ; Author(s): Vach, H; Source: JOURNAL OF CHEMICAL PHYSICS Volume: 113 Issue: 3 Pages: 1097-1103 DOI: 10.1063/1.481888 Published: JUL 15 2000 72. Water photolysis in rare gas environment: The CASPT2 excited state H2O(A)-Ar potential. D. Nachtigallová, P. Slavíček, P. Nachtigall, P. Jungwirth, Collect. Czech. Chem. Commun. 63 (1998) 1321. IF 1,283, počet citací (počet citací s vyloučením autocitací): 1/0 Citováno v:
3.3.
Vědecké práce v neimpaktovaných časopisech s recenzním řízením 1. Fotostabilita života pohledem molekulové fyziky. M. Fárník, P. Slavíček Čs. čas. fyz. 61 (2011) 140. Oxidační číslo IX-potřeba rozšíření názvoslovných koncovek. J. Kotek, P. Slavíček, Biologie, Chemie, Zeměpis 20 (2011) 137.
3.4.
Kapitoly v monografiích, monografie 1. Photodissociation of Molecules in Pure and Doped Water and in Nitrogen Heterocyclic Clusters in the Excited State. M. Fárník , P. Slavíček, U. Buck v Hydrogen Bonding and Transfer in the Excited State (K. L. Han, G. J. Zhao,editors), J. Wiley and sons, 2011, ISBN 0-470-66677-3, pp. 865-891. 2. Photodissociation of hydrogen halides in a cryogenic rare gas environment: A complex approach to simulation of cluster experiments. P. Slavíček, P. Jungwirth, str. 467-494, v Theory of Chemical Reaction Dynamics (A. Lagana and G. Lendvay, Eds.), Kluwer Academic Publishers, 2004.
3.5.
Články v časopisech bez recenzního řízení, články ve sbornících 1. Photolysis of hydrogen halides on water clusters. V. Poterya, M. Fárník, M. Ončák, P. Slavíček, U. Buck, XVI Symposium on Atomic and Surface Physics and related Topics (SASP 2008), 205-206, Editors: R. D. Beck, M. Drabbels, T. R. Ritzo, Innsbruck University Press, ISBN: 978-3-902571-311. 2. Photolysis of small biomolecules in clusters: How does a solvent influence the photochemistry.V. Poterya, M. Fárník, M. Ončák, P. Slavíček, U. Buck, XVI Symposium on Atomic and Surface Physics and related Topics (SASP 2008), 205-206, Editors: R. D. Beck, M. Drabbels, T. R. Ritzo, Innsbruck University Press, ISBN: 978-3-902571-31-1.
3.6.
Osobně přednesené přednášky v zahraničí a na mezinárodních konferencích 1. Photon and Molecules: Computational Photodynamics. COST “The Chemical Cosmos“ Training School, IPAG Grenoble, březen 2013. 2. PhotTOCon and Molecules: Computational Spectroscopy. COST ‚“The Chemical Cosmos“ Training School, IPAG Grenoble, březen 2013. 3. Several Stories on Light and Water: From Radiation Chemistry to Nanocrystallization. University Fribourg, Department of Chemistry, Březen 2013. 4. Radiation Chemistry, hydrogen Bonding and Novel Relaxation Mechanisms in Liquids. Kick-off meeting of the DFG Research Unit FOR 1789, Únor 2013.
75
5. Is there Intermolecular Coulomb Decay in liquid water and water clusters? Dynamical perspective, přednáška, European conference on the dynamics of molecular systems, MOLEC 2012, září 2012, Oxford. 6. First few femtoseconds upon water ionization: Nuclear and electron dynamics. Lawrence Berkeley National Laboratory, seminář, srpen 2012. 7. Photoinduced Processes and Water: Ab Initio Simulations. Max Born Institute, Berlin, září 2011. 8. Photoinduced Processes and Water: Ab Initio Simulations, IMRS seminář, říjen 2011. 9. What can theoretical chemistry tell us on hydrate electron, přednáška, WATOC symposium, Santiago de Compostella, červenec 2011. 10. Several stories on solvation, přednáška, Physical Chemistry Department, University of Southern California, srpen 2011. 11. Quantitative Modeling of Light-induced Processes in the Atmosphere: From Gas Phase to Liquids and Interfaces, přednáška, ACS meeting, Denver, srpen 2011. 12. Non-adibatic simulations in the gas-phase and beyond, přednáška, Czech-Slovak-Japan Symposium on Theoretical Chemistry, květen 2011. 13. Photochemistry in the atmosphere, space and environment: non-adiabatic simulations in the gas phase and beyond, zvaná přednáška, CECAM workshop “Adiabatic and nonadiabatic methods in quantum dynamics“, listopad 2010. 14. Photostability and Radiation Damage in Biomolecules, seminář ve skupině prof. T. van Voorhise, MIT, Boston, červenec 2010. 15. Light Induces Processes in Atmosphere and Space: On the Way from Gas Phase to Bulk (and Interface), přednáška,discussion chairrman, Gordon Research Conference “Atomic and Molecular Interactions“, Colby-Sawyer College, New Hampshire, červenec 2010. 16. Quantum Dynamics: Time in Chemistry and Physics. cyklus 10 přednášek, Université de Lille, duben 2010. 17. Light Induces Processes in Atmosphere and Space: Computational Perspective, seminář, EPFL Laussane, březen 2010. 18. Computational Photodynamics on the Way from Gas Phase to Bulk. Central European Conference on Photochemistry CECP2010, Bad Hofgastein, únor 2010, člen Scientific Committee. 19. Photochemistry in solution: QM/MM and QM:QM approach, poster, Symposium on Theoretical Chemistry 2009, Neuss am Rhein, září 2009. 20. Bringing photodynamics to water, přednáška, Stanford University, srpen 2009. 21. Přednáška “Classical and Quantum Molecular dynamics“ a “Ab Initio Photodynamics“. Summer school PIRE, červen 2009. 22. Photochemical simulations on the way from isolated molecules to solvent, přednáška, Czech chemical society meeting, Brno, duben, 2009. 23. Ab initio photodynamics: From isolated molecules to bulk, přednáška, Université Paris Est (Marne-La-Valleé), leden 2009. 24. Photodynamics in biological systems. Autumn school “Biomolecules: Physical principles and mechanisms”, přednáška, listopad 2008.
76
25. Photochemistry (in,of,on) water. Central European Symposium on Theoretical Chemistry 2008, Hejnice, září 2008. 26. Photoionization in aqueous systems: from water to DNA components. 44th Symposium on Theoretical Chemistry (From concepts to applications), Ramsau, září 2008. 27. QM/MM in photochemistry, přednáška, 3rd CMM “Users Meet Developers” Workshop on QM/MM Simulations, Philadelphia, srpen 2008. 28. Ab initio multiple spawning: basic principles and some applications clusters, přednáška, Summer school “Mixed Quantum-Classical Dynamics: Foundations and Applications to Photo-Biological Questions“, Wien, červenec 2008. 29. Solvent as a reactant in photochemistry: from rare gas solvents to biomolecules. Electron Correlation and Molecular Dynamics for excited states and photochemistry, Wien, červenec 2008. 30. Dynamic of photoinduced reactions: Molecules, clusters, droplet clusters, přednáška, Institut fur Theoretische Chemie, Wien, březen 2008. 31. Photochemical reactions studied by ab initio quantum dynamics: from molecules to clusters, přednáška, 43rd Symposium on Theoretical Chemistry (Large, non-biologial systems), Saarbruecken, září 2007. 32. Photochemistry of hydrogen halildes on water photochemistry. Seminář, University Lille, září 2007.
nanoparticles:
solvation
and
33. Photochemistry with ab initio quantum dynamics: From molecules to clusters, přednáška, Workshop Ab initio simultions in photochemistry: bringing together nonadiabatic dynamics and electronic structure theory, CECAM, Lyon, květen 2007. 34. Photochemical mechanisms from ab initio quantum dynamics: hopes and limitations, přednáška, Central European Symposium on Theoretical Chemistry 2006, Zakopane, září 2006. 35. Photochemistry from the first principles: Ab initio Quantum Dynamics: Institute of Organic Chemistry and Biochemistry, Praha, květen 2006. 36. Photodissociation and caging: Hydrogen halides in/on large rare gas clusters. 1st CzechPittsburgh meeting, Praha, vila Lanna, únor 2003. 37. Photodissociation and caging of small molecules in rare gas clusters. NATO Advanced Research Workshop on the Theory of Elementary Chemical Reactions, Balatonfoldvar, červen 2003. 38. Quantum structure and photodissociation dynamics of hydrogen halides in/on large rare gas clusters, seminář, University of Illinois, Urbana-Champaign, březen 2003. 39. Photodissociation and structure control in molecular clusters. seminář na Department of Theoretical Chemistry, Freie Universitet, Berlin, listopad 2001. 40. Structure control in molecular clusters. Charles Coulson Summer School on Quantum Dynamics, Oxford, srpen 2001. 41. Photoiduced processes in molecular clusters and their control. seminář na LADIR/ Spectrochimie Moleculaire, Université Pierre et Marie Curie, Paris, červen 2001. 42. Photodissociation, control and cage effect. MPI Goettingen, červenec 2000.
77
3.7.
Osobně přednesené přednášky v ČR a na národních konferencích 1. Chemistry, Light and Water Nanodroplets, seminář, Ústav chemických procesů AV ČR, únor 2013. 2. First femtoseconds after Water Photoionization, seminář, Fyzikální ústav, MFF UK, Praha, listopad 2012. 3. Several stories on light and water: From radiation chemistry to nano-crystallization, seminář Přírodovědecká fakulta UK, Praha, říjen 2012. 4. Simulations of Photoinduced Processes: From Isolated Molecules to Bulk, ÚOCHB AV ČR, Praha, říjen 2009. 5. Ab initio quantum dynamics, Palackého Univerzita, Olomouc, říjen 2009. 6. Přednáška “Classical and Quantum Molecular dynamics“ a “Ab Initio Photodynamics“, Summer school PIRE, červen 2009. 7. Photoinduced processes of ice and on ice, Ice Workshop, přednáška, listopad 2008, Praha. 8. Ab initio quantum dynamics: Chemistry and Light, Liquid Matter Workshop, Zdislavice u Vlašimi, září 2008. 9. Photochemistry from the first principles: Ab initio Quantum Dynamics, ÚOCHB AV ČR Praha, květen 2006. 10. Ab initio molecular dynamics Treatment of Non-Adiabatic and Tunneling effects, přednáška, ÚFCH JH AV ČR, Praha, leden 2006. 11. The oppurtunities of education of gifted children in the field of natural science, Ministerstvo školství, mládeže a tělovýchovy, Praha, říjen 2002. 12. Vibrational diffusion Monte Carlo-Methodology and Quantum delocalization, seminář, Department of Complex Molecular Systems, Praha, květen, 2002. 13. Preference of cluster isomers as a result of quantum delocalization, 3rd Czech-Israeli Biannual Conference on Biomolecules in the Gas Phase and Complex molecular systems, Praha, duben 2001. 14. Librational control of photodissociation, Týden doktorských studií, MFF UK, 2000.
3.8.
Odpovědný řešitel zahraničních grantů 1. DAAD fellowship (Theoretical Methods for terahertz spectroscopy) Poskytovatel: DAAD Příjemce: Petr Slavíček. Doba trvání: 2001. 2. NATO Science fellowship (Diffusion Mote Carlo Methods) Poskytovatel: NATO Příjemce: Petr Slavíček. Doba trvání: 2001.
3.9.
Odpovědný řešitel domácích grantů 1. Ab initio simulations of X-ray initiated photodynamics and spectroscopy in aqueous solutions (13-34168S), Poskytovatel: GA ČR, Příjemce: VŠCHT Praha. Období řešení projektu: 2013-2017.
78
2. Teoretické studium fotochemických procesů na povrchu ledu (PHOTOATMOS), projekt česko-francouzské spolupráce Barrande (7AMB12FRO16). Poskytovatel: MŠMT ČR, Příjemce: VŠCHT Praha. Období řešení projektu: 2012-2013. 3. Vaedemecum teoretické chemie. Poskytovatel: FRVŠ, Příjemce: VŠCHT Praha. Období řešení projektu: 2011. 4. Photochemical reactions in a complex environment: a theoretical study. Projekt KONTAKT (ME08086). Poskytovatel: MŠMT ČR, Příjemce: VŠCHT Praha. Období řešení projektu: 2008-2012. 5. Photochemical mechanisms studied by means of quantum chemistry, quantum dynamics and molecular simulations: Method development and applications 203/07/P449) Poskytovatel: GA ČR, Příjemce: VŠCHT Praha. Období řešení projektu: 2013-2017. 6. Vnitřní oborové granty VŠCHT (v letech 2010, 2011, 2012 a 2013). 3.10. Spoluřešitel zahraničních grantů Není uváděno. 3.11. Spoluřešitel domácích grantů 1. Dynamics of solvated electrons in molecular clusters: Experimental and theoretical approach, GAČR (P208-11-0161). Poskytovatel: GA ČR, Příjemce: ÚFCH JH, AV ČR, Hlavní řešitel: Michal Fárník. Období řešení projektu: 2011-2013. 2. Photochemical processes on free nanoparticles of atmospheric and biophysical relevance (203-09-0422). Poskytovatel: GA ČR, Příjemce: ÚFCH JH, AV ČR, Hlavní řešitel: Michal Fárník. Období řešení projektu: 2011-2013. 3. Experimental and theoretical study of free nanoparticles: flying nanoreactors for molecular level studies (KAN400400651) Poskytovatel: GAAV (Projekt Nanotechnologie pro společnost), Příjemce: ÚFCH JH, AV ČR, Hlavní řešitel: Michal Fárník. Období řešení projektu: 2006-2010. 4. Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants (P208/10/1724). Poskytovatel: GA ČR, Příjemce: VŠCHT Praha, Hlavní řešitel: Jiří Kolafa, Pozice: člen týmu Období řešení projektu: 20102014.
79
4. Technická a realizační činnost 4.1.
Udělené evropské nebo mezinárodní patenty (EPO, WIPO), patenty USA a Japonska Nejsou uváděny.
4.2.
Udělené české nebo jiné národní patenty, které jsou využívány na základě platné licenční smlouvy Nejsou uváděny.
4.3.
Udělené české nebo jiné národní patenty, které jsou využívány jen vlastníkem patentu, nebo nejsou využívány Nejsou uváděny.
4.4.
Autorství realizovaného komplexního technického díla s udaným společenským přínosem Nejsou uváděny.
4.5.
Poloprovozy, ověřené technologie Nejsou uváděny.
4.6.
Užitné a průmyslové vzory, prototypy, funkční vzorky, software Nejsou uváděny.
4.7.
Expertizní činnost 1. Recenzní činnost pro časopisy Journal of Physical Chemistry A, B, C, Journal of Chemical Physics, Physical Chemistry Chemical Physics, ChemPhysChem, Collections of Czechoslovak Chemical Communications, Chemické Listy, Vesmír, Journal of Biomolecular Structure and Dynamics, Journal of the American Chemical Society, Theoretical Chemistry Accounts, Chemical Physics, New Journal of Chemistry. 2. Oponentní činnost GAČR, GAAV, GAUK, MŠMT ČR, IGP UP, DFG.
80
5. Organizační a odborně-společenská činnost s oborem související 5.1.
Členství a funkce v mezinárodních a národních odborných společnostech 1. Člen správní rady „Národního centra mladých chemiků“. 2. Odborný garant a člen rady projektu POPUCH (2010-2012), konzultant projektu STEP (2013-2014). 3. Členství v International Max Planck Research School „Dynamical processes in atoms, molecules and solids“ (od 2007). 4. Člen akademického senátu FCHI VŠCHT (2008-2011) a akademického senátu VŚCHT Praha (od 2011).
5.2.
Členství v odborných komisích a poradních orgánech Není uváděno.
5.3.
Členství a funkce v redakčních radách odborných časopisů 1. Členství v redakční radě časopisu Vesmír (od 2007).
5.4.
Členství a funkce v organizačních výborech konferencí 1. Organizační výbor konference ESOR2013. 2. Organizace Autumn school “Biomolecules: Physical principles and mechanisms” v listopadu 2008 v Praze.
5.5.
Členství a funkce v oborových radách grantových agentur Není uváděno.
5.6.
Ocenění výzkumné a vývojové práce Není uváděno.
81
6. Zahraniční spolupráce a pobyty v zahraničí 2008-2012 2009 2003-2005 2001 2001
Krátkodobé pracovní pobyty na Stanford University, celkem 4 měsíce Université Paris-Est Marne-La-Valleé, hostující profesor (1 měsíc) University of Illinois, postdoktorandský pobyt 3 měsíce, Freie Universitaet Berlin, Dr. Burkhard Schmidt (solvatační dynamika), DAAD fellowship 3 měsíce, Université Pierre et Marie Curie - Paris, Prof. Marius Lewerenz (Difúzní Monte Carlo metoda), NATO Science Fellowship Programme
Zahraniční spolupráce: Prof. Udo Buck, MPI Göttingen, Prof. Marius Lewerenz, Université Paris Est, Dr. Bernd Winter, BESSY Berlín, PD Dr. Uwe Hergenhahn, MPI Garching, Dr. Céline Toubin, Université Lille, Dr. Bernd Winter, BESSY Berlín, Prof. Stephen E. Bradforth, University of Southern California, Los Angeles, Dr. Thomas Zeuch, Univerzita Göttingen, Prof. Todd J. Martínez, Stanford University.
82
7. Nejvýznamnější tvůrčí aktivity V následujících odstavcích podávám stručný přehled deseti nejvýznamnějších vědeckých výsledků získaných v mé laboraoři. Tvůrčí aktivity v oblastech pedagogických, popularizačních či organizačních jsou komentovány v jiných oddílech této přihlášky. Každé z uvedených témat cituje jednu z prací, byť často je téma rozvedeno ve více publikacích. 7.1.
Nový mechanismus přenosu energie a náboje po ionizaci rentgenovým zářením
Fotodynamické studie se jak v oblasti experimentu, tak v oblasti teorie primárně zaměřují na děje vyvolané ultrafialovým zářením. Ultrakrátké pulzy v UV oblastti byly v chemii využívány již v osmdesátých letech. O významu tehdy vzniklého oboru femtochemie svědčí Nobelova cena pro Ahmeda Zewaila v roce 1998. Dynamické děje vyvolané rentgenovým zářením stály poněkud na okraji hlavního proudu, v současnosti jsme ale svědky bouřlivého experimentálního vývoje v této oblasti. Na několika místech (FLASH Hamburg, LCLS Stanford) jsou budována rozsáhlé zařízení s lasery s volnými elektrony (free electron lasers) umožňující generovat femtosekundové pulzy v rentgenové oblasti. Zároveň se začíná rozvíjet oblast attochemie založená na generování vyšších harmonických přechodů. Rentgenové záření je přitom pro chemika mimořádně atraktivní, neboť umožnuje selektivní excitaci určitého atomu a tím bezprecedentní řízení chemických dějů na submolekulární úrovni. Oblast fotodynamiky vyvolané rentgenovým zářením proto představuje jeden z perspektivních směrů sledovaných v mé laboratoři. Radiační chemie a fyziky se snaží porozumět mechanismům, kterými se molekula zbavuje přebytečné energie po vyražení vnitřního elektronu. Obecně se má za to, že hlavním relaxačním mechanismem je tzv. Augerův děj, kdy se přebytečná energie uvolní jako kinetická energie sekundárně emitovaného eletronu. Tento děj je typicky extrémně rychlý, pokud se odehrává v rámci jediné molekuly. Ukazuje se, že pokud Augerův děj není energeticky možný, může dojít k analogickému ději mezi dvěma molekulovými jednotkami za vzniku struktury typu A+...A+. Mluvíme o tzv. mezimolekulárním coulombovském rozpadu (ICD). Tento děj byl teoreticky navržen na konci minulého tisíciletí, a poprvé experimentálně pozorván na počátku tisíciletí nového. Nejdříve byl identifikován u klastrů vzácných plynů, později také u klastrů vody, kde děj nastává po ionizaci vnitřních valenčních elektonů (u vody jde o 2s elektrony). V spolupráci s laboratoří Dr. Bernda Wintera z BESSY v Berlíně jsme se zaměřili na otázku, zda proces ICD probíhá ve vodě i po ionizaci vnitřních elektronů. Prokázali jsme přitom, že v kapalné vodě dochází k ještě složitějšímu relaxačnímu ději, který jsme nazvali separace náboje zprostředkovaná přenosem protonu (PTM-CS). Výsledkem je vznik dvou kladně nabitých částic stojících v těsné blízkosti u sebe, což vede mimo jiné k reinterpretaci prvotních dějů v radiační chemii. Relevantní práce: On the Nature and Origin of a Reactive Molecular Species Formed in Liquid Water upon X-ray Irradiation S. Thürmer, M. Ončák, N. Ottosson, R. Seidel, U. Hergenhahn, S. E. Bradforth, P. Slavíček, B. Winter, Nature Chemistry, přijato k publikaci. 7.2.
Solvatovaný elektron a nanokrystalizace
Solvatovaný elektron je poněkud tajemná částice, jednoduchá (atom vodíku, ale bez protonu), ale zároveň obtížně uchopitelná (existuje jen v roztoku a to často velmi krátce). V naší laboratoři se různými aspekty solvatovaného elektronu zabýváme již několik let. Zde bych rád ukázal, že studium solvatovaného elektronu vedlo mimoděk k vývoji unikátní spektroskopické techniky IR-CIPI (Infrared Excitation modulated-Chemical Ionization Assisted Photoionization Spectroscopy), která umožňuje podat detailní strukturní informaci o vodních nanočásticích či aerosolech. Aerosoly jsou mimořádně důležité např. pro děje odehrávající se v atmosféře: 83
absorbují a rozptylují světlo (a jsou tak podstatné při modelování globálních změn v atmosféře), tvoří nukleační centra pro dešťové kapky či představují reaktor, ve kterém se odehrávají například děje vedoucí k rozkladu ozónu. O molekulární struktuře a vlastnostech aerosolů je přitom pro jejich nedefinovanost známo překvapivě málo. Ukázalo se ale, že depozice sodíkového atomu na tyto částice vede k uvolnění solvatovaného elektronu, pomocí něhož pak může být změřeno infračervené spektrum příslušné velikostně rozlišené částice. Výpočty z naší laboratoře stály u zrodu konceptu této spektroskopie, která byla prakticky realizována v laboratoři Dr. Thomase Zeucha v Göttingen. Vyvrcholením spolupráce těchto laboratoří a prvním použitím metody IR-CIPI byla charakterizace nejmenšího nanokrystalu vody. Tento výsledek byl v roce 2012 publikován v prestižním časopise Science. Ve spolupráci s Dr. Michalem Fárníkem z Heyrovského ústavu AV ČR byla navíc podobnou technikou charakterizována nukleace nanočástic tvořených kyselinou dusičnou a vodou, které tvoří základ tzv. polárních stratosférických mračen. Relevantní práce: A Fully Size-Resolved Perspective on the Crystallization of Water Clusters. C. Pradzynski, R. Forck, T. Zeuch, P. Slavíček, U. Buck, Science 337 (2012) 1529. 7.3.
Ionizace nukleových kyselin
Nukleové kyseliny patří k základním molekulám života a studium jejich reaktivity a náchylnosti k poškození je proto mimořádně důležitá. Není divu, že u těchto molekul byly metody teoretické chemie často používány k popisu fotochemie či redoxních vlastností nukleových kyselin. V naší laboratoři jsme se zaměřili na fotoionizaci složek nukleových kyselin. Fotoionizací nukleových kyselin se před námi zabývala již řada skupin, ovšem typicky s omezením na molekuly v plynné fázi. Donedávna totiž nebylo možné studovat fotoionizaci za realistických podmínek v roztoku: fotoelektronová spektroskopie vyžaduje ultravysoké vakuum, kdy ale zase není možné udržet vodu v kapalném stavu. Technika kapalných mikrotrysek vyvíjená ve spolupracující laboratoři Dr. Wintera situaci zcela změnila. V práci otištěné v roce 2009 jsme se tak například zaměřili na ionizační vlastnosti pyrimidinových bazí nukleových kyselin a od ní odvozených nukleosidů a nukleotidů. Interpretovali jsme experimentálně zjištěná data a poukázali jsme na zásadní vliv hydratace na ionizační děj. Voda mění ionizační vlastnosti nejen po stránce kvantitativní, ale i kvalitativně: ionizace kupříkladu probíhá ze zcela jiných částí nukleotidů. Náš výzkum fotoionizace nukleotidů dále pokračuje a v současnosti se soustředíme především na souvislost mezi fotoelektronovou spektroskopií a elektrochemií. Relevantní práce: Ionization energies of aqueous pyrimidine components of nucleic acids by photoelectron spectroscopy and ab initio calculations. P. Slavíček, B. Winter, M. Faubel, S. E. Bradforth, P. Jungwirth, J. Am. Chem. Soc. 131 (2009) 6460. 7.4.
Fotostabilita glycinu v meziplanetárním prostoru
Glycin jako nejjednodušší aminokyselina se těší zájmu nejen biochemiků, ale i astrochemiků a astrobiologů. Molekuly glycinu byly objeveny v meteoritech a při odběru vzorků z komet. Výskyt glycinu za těchto podmínek není samozřejmý. Molekula musí přežít poměrně intenzivní dávky záření, aniž by byla transformována. Mluvíme v tomto případě o tzv. fotostabilitě. Zajímavé je, že glycin byl vždy nalézán pouze na povrchu ledu. Otázkou je, přináší-li onu fotostabilitu glycinu právě led. Naše teoretické studie založené na metodách neadiabatické fotodynamiky naznačují, že tomu tak skutečně je. Zatímco izolovaný glycin není fotostabilní, ve vodném prostředí dochází velmi rychle k jeho regeneraci do základního stavu. Nejde přitom o mechanické působení molekul 84
rozpouštědla (klecový efekt), nýbrž o zásadní vliv rozpouštědla na polohu křížení mezi elektronovými stavy. Relevantní práce: Photostability and solvation: photodynamics of microsolvated zwitterionic glycine. M. Ončák, H. Lischka, P. Slavíček, Phys. Chem. Chem. Phys. 12 (2010) 4906. 7.5.
Chemie a fotochemie helikálních sloučenin
Ve své práci jsem vždy kladl důraz na spolupráci s experimentátory, obvykle s fyzikálními chemiky či molekulárními fyziky. Vyjímku tvoří dlouholetá spolupráce s Dr. Filipem Teplým z Ústavu organické chemie a biochemie AV ČR. Jeho skupina je zaměřena na vývoj, zkoumání vlastností a aplikací tzv. helquatů. Helquaty představují nový typ sloučenin vyvinutých v laboratoři Dr. Teplého, které v sobě spojují vlastnosti chirálních helicenů s vlastnostmi viologenů. Spolupráce obou laboratoří na daném tématu začala ještě před syntézou prvních sloučenin tohoto druhu (a před vznikem obou laboratoří) a dá se očekávat její další pokračování. V tomto přehledu se zaměřuji na příběh fotochemické cyklizace a termálního otevírání některých helquatů. Fotochemicky vzniká sloučenina cirkulenového typu („cirkulenoid“). Tato struktura může být termálně opět otevřena. Nabízí se tak okamžitě využití jako molekulárního spínače, který samovolně spíná a vypíná chiralitu. Fotochemická cyklizace za vzniku cyklobutanového kruhu je navíc zajímavým způsobem analogická vzniku thyminových párů při radiačním poškození nukleových kyselin, což z námi studovaného systému dělá zajimavý modelový systém. Relevantní práce: Chiral Dicationic [8]Circulenoid: Photochemical Origin of CirculeneLike Species and its Facile Thermal Conversion into Helicene Congener. L. Severa, M. Ončák, D. Koval, R. Pohl, D. Šaman, I. Císařová, P. E. Reyes-Gutierrez, P. Sázelova, V. Kašicka, F. Teplý, P. Slavíček, Angew. Chem. Int. Ed. 48 (2012) 11972. 7.6.
Fotochemie atmosféry: nově navržený mechanismus uvolňování chlorových radikálů do stratosféry
Fotochemie atmosféry patří od začátku práce naší laboratoře k jejím ústředním tématům. Zatímco na první pohled se atmosféra Země může jevit jako systém chemicky bezmála inertní, ve skutečnosti jde o světlem hnaný chemický reaktor. Významná část atmosférických reakcí se přitom neodehrává v plynné fázi, nýbrž v kapalných aerosolech či na jejich površích. Dobrým příkladem jsou fotochemické děje na polárních stratosférických mračnech, které vedou k rychlému katalytickému uvolňování chlorových radikálů a tím ke vzniku antarktické ozonové díry. V rámci spolupráce s experimentální skupinou Dr. Michala Fárníka jsme studovali různé molekuly na povrchu vodných nanočástic. Z pohledu chemie atmosféry byla významná především série stuidií zaměřená na vlastnosti halogenvodíků na površích vodných částic. Jde totiž o laboratorní modely částic přítomných také v polárních stratosférických mračnech. Z našich studíí kombinujících kvantově-chemické a kvantově-dynamické výpočty s fotodisociačním experimentem přitom vyplynul nový mechanismus, kterým může být chlorový radikál do stratosféry uvolňován. Halogenvodíky na povrchu ledu acidicky disociují, čímž je umožněn elektronový přechod pod vlivem UV záření v rámci procesu typu CTTS (charge-transfer-tosolvent) a následné odštěpení atomu chloru. Relevantní práce: Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics and Comparison with Photodissociation Experiments. M. Ončák, P. Slavíček, M. Fárník, U. Buck, J. Phys. Chem. A 115 (2011) 6155.
85
7.7.
Nová metoda výpočtu elektronových spekter solvatovaných systémů
Při modelování fotochemických dějů, tj. při výpočtu rychlostních konstant těchto procesů, patří k základním údajům účinný průřez srážky fotonu s příslušnou molekulou. Tyto informace je někdy možné získat experimentálně. U mimořádně nestabilních nebo špatně definovaných částic je však experimentální stanovení účinných průřezů zapeklité. Příkladem jsou například aerosolové částice, u nichž není známa jejich přesná struktura, a nedá se s nimi jednoduše manipulovat. V takových případech je velmi užitečné příslušná data modelovat teoretickými metodami. Získat kvantitativní údaje pro solvatované molekuly je ovšem úkol velmi nesnadný. V naší laboratoři se dlouhodobě věnujeme vývoji teoretických přístupů pro kvantitativní modelování pro výpočet účinného průřezu UV absorpce či fotoionizace. Námi vyvíjený přístup je založen na kombinaci semiklasického reflexního principu, metody Monte Carlo a metody molekulové dynamiky s dráhovými integrály. V citované práci jsme tento přístup použili na atmosféricky významnou molekulu (ClO)2, jejíž absorpční spektrum v dlouhovlnné oblasti se stalo v minulých letech předmětem vášnivých kontroverzí, s potenciálně hrozivými důsledky na atmosférické modely používané v posledních třiceti letech. Relevantní práce: Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl. M. Ončák, L. Šištík, P. Slavíček, J. Chem. Phys. 133 (2010) 174303. 7.8.
Vývoj efektivních metod pro popis fotodynamiky
Ab initio fotodynamika představuje rychle rostoucí oblast teoretické chemie. Zatímco základní algoritmy pro efektivní popis kvantových efektů spojených s atomovými jádry (především neadiabatických přechodů) jsou v podstatě uspokojivě vyřešeny, je hlavním omezujícím faktorem kvalitní a přitom časově únosný popis hyperplochy potenciální energie studovaných systémů. Bohužel řada technik použitelných v chemii základního stavu je při simulacích stavů vzbuzených jen obtížně použitelná. V naší laboratoři se proto zaměřujeme na vývoj nových efektivních technik pro popis fotodynamiky solvatovaných systémů. Zde bych zmínil metodu FOMO-CASI-CI (Floating Occupation Molecular Orbitals – Complete Active Space-Configuration Interaction), která představuje výpočetně méně náročnou, zato stabilnější verzi známé metody CASSCF. Ve vývoji dále pokračujeme, přičemž se ukazuje síla navržené metody zejména pro disociativní děje. Relevantní práce: Ab initio floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI): An efficient approximation to CASSCF. P. Slavíček, T. J. Martínez, J. Chem. Phys. 132 (2010) 234102. 7.9.
Kvantová solvatace
Kvantová povaha jader představuje červenou niť vinoucí se prací naší laboratoře. Zatímco o kvantovosti elektronů nikdo (kdo se o věc aspoň trochu zajímá) nepochybuje, atomová jádra zůstavají v myslích chemiků povětšinou téměř úplně klasickými částicemi. Přitom na jejich kvantovost narážíme nejen u procesů kvantových na první pohled (třeba tunelování), ale například i u tak makroskopické veličiny jako je tepelná kapacita. Jednou ze zajimavých otázek je, jakým způsobem ovlivňuje „neposednost“ atomových jader strukturu molekul. Dá se očekávat, že efekt bude největší pro nejlehčí jádra. Ve zde citované práci jsme se věnovali solvataci iontů v heliových kapičkách, zaměřujíce se na kvantové a elektronové efekty na solvataci a rysy koordinace heliového „rozpouštědla“ k příslušnému iontu. Naše práce poukázala na obtíže s přenášením některých pojmů jako je první solvatační vrstva na silně 86
kvantové systémy. Ačkoliv heliové kapičky mohou na první pohled působit dojmem problému ryze akademického, není tomu tak. Prostředí heliových kapiček bývá považováno za efektivní, neperturbativní chladící medium. Naše práce mimo jiné ukazuje, že efekt interakce mezi heliem solutem zanedbatelný rozhodně není. Relevantní práce: Snowballs, quantum solvation and coordination: lead ions imide small helium droplets. P. Slavíček, M. Lewerenz, Phys. Chem. Chem. Phys. 12 (2010) 1152. 7.10. Redoxní a fotochemická stabilita nově identifikované sulfiliminové vazby Před několika lety byla v časopise Science publikována zpráva o identifikaci nového typu kovaletní vazby mezi proteinovými řetezci, tzv. sulfiliminové vazby. To je významý výsledek, neboť doposud jediná známá kovaletní vazba mezi proteiny byla vazba disulfidická. Je tedy otázkou, zda sulfiliminová vazba představuje obecnější motiv a zda má význam pro architekturu a stabilizaci proteinů. Podrobili jsme tuto vazbu zkoumání pomocí metod teoretické chemie s použitím metod kvantové chemie a neadiabatických simulací. Ukázali jsme, že tato vazba sice za určitých okolností existovat může, ale strukturu proteinu nestabilizuje, naopak vede k jeho destabilizaci. Představuje pouze cenu, kterou je třeba zaplatit za jinak výhodné prostorové uspořádání. Nelze proto očekávat, že by tato vazba představovala častější strukturní motiv. Ukázali jsme také, že acidobazické vlastnosti této vazby podmiňují její fotostabilitu. Relevantní práce: Novel Covalent Bond in Proteins: Calculations on Model Systems Question the Bond Stability. M. Ončák, K. Berka, P. Slavíček, Chem.Phys.Chem. 12 (2011) 3449.
87
