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- 1.0557863 - ÚOCHB 2023 RIV DE eng J - Journal Article
Stanczak, Agnieszka - Chalupský, Jakub - Rulíšek, Lubomír - Straka, Michal
Comprehensive Theoretical View of the [Cu2O2] Side-on-Peroxo-/Bis-μ-Oxo Equilibria.
ChemPhysChem. Roč. 23, č. 14 (2022), č. článku e202200076. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) LTAUSA19148; GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GJ20-06451Y
Institutional support: RVO:61388963
Keywords : dicopper-oxygen complexes * density functional calculations * coupled cluster * multireference calculations * solvent effects
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202200076
Permanent Link: http://hdl.handle.net/11104/0331711 - 2.0540524 - ÚOCHB 2022 RIV US eng J - Journal Article
Chalupský, Jakub - Srnec, Martin - Yanai, T.
Interpretation of Exchange Interaction through Orbital Entanglement.
Journal of Physical Chemistry Letters. Roč. 12, č. 4 (2021), s. 1268-1274. ISSN 1948-7185
R&D Projects: GA ČR(CZ) GJ20-06451Y; GA ČR(CZ) GA18-13093S; GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : exchange coupling * magnetism * orbital entanglement * multireference calculations
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 6.888, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpclett.0c03652
Permanent Link: http://hdl.handle.net/11104/0318154File Download Size Commentary Version Access 0540524.pdf 1 3.4 MB Publisher’s postprint require - 3.0497406 - ÚFCH JH 2019 RIV DE eng J - Journal Article
Srnec, Martin - Navrátil, R. - Andris, E. - Jašík, J. - Roithová, J.
Experimentally Calibrated Analysis of the Electronic Structure of CuO+: Implications for Reactivity.
Angewandte Chemie - International Edition. Roč. 57, č. 52 (2018), s. 17053-17057. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR(CZ) GA18-13093S
Institutional support: RVO:61388955
Keywords : Franck–Condon analysis * multireference calculations * photodissociation spectroscopy
OECD category: Physical chemistry
Impact factor: 12.257, year: 2018
Permanent Link: http://hdl.handle.net/11104/0289975File Download Size Commentary Version Access 0497406.pdf 8 2.3 MB Publisher’s postprint require - 4.0391780 - ÚOCHB 2014 RIV NL eng J - Journal Article
Rulíšek, Lubomír - Ryde, U.
Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases.
Coordination Chemistry Reviews. Roč. 257, č. 2 (2013), s. 445-458. ISSN 0010-8545. E-ISSN 1873-3840
Institutional support: RVO:61388963
Keywords : multi-copper oxidases * QM/MM calculations * multireference calculations * theoretical spectroscopy
Subject RIV: CA - Inorganic Chemistry
Impact factor: 12.098, year: 2013
Permanent Link: http://hdl.handle.net/11104/0220753 - 5.0346283 - ÚOCHB 2011 RIV US eng J - Journal Article
Vancoillie, S. - Chalupský, Jakub - Ryde, U. - Solomon, E. I. - Pierloot, K. - Neese, F. - Rulíšek, Lubomír
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
Journal of Physical Chemistry B. Roč. 114, č. 22 (2010), s. 7692-7702. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : g tensors * trinuclear copper clusters * multireference calculations * multicopper oxidases
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.603, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005967 - 6.0326514 - ÚOCHB 2010 RIV US eng J - Journal Article
Vancoillie, S. - Rulíšek, Lubomír - Neese, F. - Pierloot, K.
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations.
Journal of Physical Chemistry A. Roč. 113, č. 21 (2009), s. 6149-6157. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : multireference calculations * magnetic properties * spin triads * electronic structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005270 - 7.0326492 - 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 - 8.0312630 - 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