Počet záznamů: 1

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

  1. 1.
    0359349 - UOCHB-X 2012 RIV CZ eng J - Článek v odborném periodiku
    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
    Grant CEP: GA MŠk LC512
    Grant ostatní:NSF(US) CHE0431312
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: proton transfer * water clusters * ab initio molecular dynamics.
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.283, rok: 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.
    Trvalý link: http://hdl.handle.net/11104/0197149