Search results
- 1.0326970 - ÚOCHB 2010 RIV US eng J - Journal Article
Kývala, Mojmír
Calculation of transition matrix elements by nonsingular orbital transformations.
International Journal of Quantum Chemistry. Roč. 109, č. 6 (2009), s. 1200-1227. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA MŠMT LC512; GA ČR GA203/05/0936
Institutional research plan: CEZ:AV0Z40550506
Keywords : full CI * CASSGF * CASSI * corresponding orbital transformation * localized
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.315, year: 2009
Permanent Link: http://hdl.handle.net/11104/0173887 - 2.0312630 - ÚOCHB 2009 RIV US eng J - Journal Article
Srnec, Martin - Chalupský, Jakub - Fojta, Miroslav - Zendlová, Lucie - Havran, Luděk - Hocek, Michal - Kývala, Mojmír - Rulíšek, Lubomír
Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium (II/III) and osmium (II/III) complexes.
[Vliv spin-orbitální vazby na redukční potenciály oktaedrálních komplexů.]
Journal of the American Chemical Society. Roč. 130, č. 33 (2008), s. 10947-10954. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT LC512; GA MŠMT(CZ) LC06035; GA ČR GA203/05/0936; GA ČR GA203/05/0043
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50040507
Keywords : reduction potentials * spin-orbit coupling * relativistis effects * multireference calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 8.091, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163640 - 3.0048566 - ÚOCHB 2007 RIV US eng J - Journal Article
Chalupský, Jakub - Neese, F. - Solomon, E. I. - Ryde, U. - Rulíšek, Lubomír
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases.
[Multireferenční ab initio výpočty reakčních intermediátů multi-copper oxidáz.]
Inorganic Chemistry. Roč. 45, č. 26 (2006), s. 11051-11059. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR GA203/05/0936; GA MŠMT LC512
Grant - others:NIH(US) DK-31450
Institutional research plan: CEZ:AV0Z40550506
Keywords : CASPT2 calculations * electronic spectra * multi-copper oxidases * reaction intermediates
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.911, year: 2006
Permanent Link: http://hdl.handle.net/11104/0003772