Počet záznamů: 1

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions

  1. 1.
    0345379 - BFU-R 2011 RIV GB eng J - Článek v odborném periodiku
    Morgado, Claudio A. - Jurečka, P. - Svozil, D. - Hobza, P. - Šponer, Jiří
    Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Physical Chemistry Chemical Physics. Roč. 12, č. 14 (2010), s. 3522-3534 ISSN 1463-9076
    Grant CEP: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GA203/09/1476; GA MŠk(CZ) LC06030
    Grant ostatní: GA MŠk(CZ) LC512
    Výzkumný záměr: CEZ:AV0Z50040507; CEZ:AV0Z50040702
    Klíčová slova: quantum chemistry * stacking * force field
    Kód oboru RIV: BO - Biofyzika
    Impakt faktor: 3.454, rok: 2010

    We have performed reference quantum-chemical calculations for about 130 structures of adenine dimers in stacked conformations, with special attention given to dimers that are either vertically compressed (parallel structures) or contain close interatomic contacts (non-parallel structures).
    Trvalý link: http://hdl.handle.net/11104/0186660