Effects of micro-hydration in proton transfer from H2S.NO+ complex to water: ab initio and molecular dynamics study

0359349 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Černušák, I. - Federič, J. - Jungwirth, Pavel - Uhlár, M.
Effects of micro-hydration in proton transfer from H2S.NO+ complex to water: ab initio and molecular dynamics study.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 5 (2011), s. 585-603. ISSN 0010-0765
R&D Projects: GA MŠMT LC512
Grant - others:NSF(US) CHE0431312
Institutional research plan: CEZ:AV0Z40550506
Keywords : proton transfer * water clusters * ab initio molecular dynamics.
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 2011

We have studied several microhydrated (H2O)n.NO+.H2S structures (n = 1–3) and their fragments using wave-function based approaches and also employing density functional theory.
Permanent Link: http://hdl.handle.net/11104/0197149