Search results
- 1.0370018 - ÚOCHB 2012 RIV DE eng J - Journal Article
Li, F. - Wang, L. - Zhao, J. - Xie, J. R. H. - Riley, Kevin Eugene - Chen, Z.
What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10).
Theoretical Chemistry Accounts. Roč. 130, 2/3 (2011), s. 341-352. ISSN 1432-881X. E-ISSN 1432-2234
Institutional research plan: CEZ:AV0Z40550506
Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.162, year: 2011
Permanent Link: http://hdl.handle.net/11104/0203939 - 2.0345917 - ÚOCHB 2011 RIV US eng J - Journal Article
Maršálek, Ondřej - Uhlig, F. - Frigato, T. - Schmidt, B. - Jungwirth, Pavel
Dynamics of Electron Localization in Warn versus Cold Water Clusters.
Physical Review Letters. Roč. 105, č. 4 (2010), 043002/1-043002/4. ISSN 0031-9007. E-ISSN 1079-7114
R&D Projects: GA MŠMT LC512; GA ČR GA203/08/0114
Institutional research plan: CEZ:AV0Z40550506
Keywords : solvated electron * water cluster * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 7.621, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187086 - 3.0312709 - ÚOCHB 2009 RIV CZ eng J - Journal Article
Pluhařová, Eva - Jungwirth, Pavel
The onset of ion solvation by ab initio calculations: Comparison of water and methanol.
[Počátky iontové solvatace pomocí ab initio výpočtů: srovnání vody a metanolu.]
Collection of Czechoslovak Chemical Communications. Roč. 73, 6/7 (2008), s. 733-744. ISSN 0010-0765
R&D Projects: GA MŠMT LC512; GA ČR GA203/07/1006
Institutional research plan: CEZ:AV0Z40550506
Keywords : ions * water cluster * methanol * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163698 - 4.0312702 - ÚOCHB 2009 RIV US eng J - Journal Article
Aziz, E. F. - Ottosson, N. - Eisebitt, S. - Eberhardt, W. - Jagoda-Cwiklik, Barbara - Vácha, Robert - Jungwirth, Pavel - Winter, B.
Cation-specific interactions with carboxylate in amino acid and acetate aqueous solutions: X-ray absorption and ab initio calculations.
[Kationtově specifické interakce s karboxylátem v hydratované aminokyselině a v acetátu: X-paprsková absorpce a ab initio výpočty.]
Journal of Physical Chemistry B. Roč. 112, č. 40 (2008), s. 12567-12570. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512; GA ČR GA203/08/0114
Institutional research plan: CEZ:AV0Z40550506
Keywords : ions * water cluster * methanol * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.189, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004761 - 5.0310100 - ÚOCHB 2009 RIV US eng J - Journal Article
Frigato, T. - Vande Vondele, J. - Schmidt, B. - Schütte, Ch. - Jungwirth, Pavel
Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state.
[Ab initio molekulově dynamická simulace aniontu středně velkého vodního klastru: Od vnitřního k povrchovému elektronu přes delokalizovaný stav.]
Journal of Physical Chemistry A. Roč. 112, č. 27 (2008), s. 6125-6133. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR(CZ) GA202/06/0286; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : hydrated electron * water cluster * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.871, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004685 - 6.0306804 - ÚOCHB 2008 RIV US eng J - Journal Article
Cwiklik, Lukasz - Buck, U. - Kulig, W. - Kubisiak, P. - Jungwirth, Pavel
A sodium atom in a large water cluster: Electron delocalization and infrared spectra.
[Sodíkový atom ve velkém vodním klastru: elektronová delokalizace a infračervená spektra.]
Journal of Chemical Physics. Roč. 128, č. 15 (2008), 154306/1-154306/9. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LC512; GA ČR(CZ) GA202/06/0286
Grant - others:GA ČR(CZ) GP203/07/P449
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio molecular dynamics * water cluster * sodium
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.149, year: 2008
Permanent Link: http://hdl.handle.net/11104/0159728