Search results
- 1.0353862 - ÚOCHB 2011 RIV US eng J - Journal Article
Aquilante, F. - De Vico, L. - Ferré, N. - Ghigo, G. - Malmqvist, P. A. - Neogrady, P. - Pedersen, T. B. - Pitoňák, Michal - Reiher, M. - Roos, B. O. - Serrano-Andrés, L. - Urban, M. - Veryazov, V. - Lindh, R.
Software News and Update MOLCAS 7: The Next Generation.
Journal of Computational Chemistry. Roč. 31, č. 1 (2010), s. 224-247. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : MOLCAS * Cholesky decomposition * coupled cluster
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.050, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192990 - 2.0326492 - ÚOCHB 2010 RIV US eng J - Journal Article
Srnec, Martin - Aquilante, F. - Ryde, U. - Rulíšek, Lubomír
Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
Journal of Physical Chemistry B. Roč. 113, č. 17 (2009), s. 6074-6086. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : reaction mechanism * QM/MM calculations * MnSOD * multireference calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.471, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005267