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
- 1.0345379 - BFÚ 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. E-ISSN 1463-9084
Grant CEP: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GA203/09/1476; GA MŠMT(CZ) LC06030
Grant ostatní: GA MŠk(CZ) LC512
Program: LC
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
Počet záznamů: 1