Search results
- 1.0548402 - ÚOCHB 2022 RIV US eng J - Journal Article
Baig, M. W. - Pederzoli, M. - Kývala, Mojmír - Cwiklik, Lukasz - Pittner, J.
Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers.
Journal of Physical Chemistry B. Roč. 125, č. 42 (2021), s. 11617-11627. ISSN 1520-6106. E-ISSN 1520-5207
Institutional support: RVO:61388963
Keywords : bromine * atoms * density functional theory
OECD category: Physical chemistry
Impact factor: 3.466, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.1c05236
Permanent Link: http://hdl.handle.net/11104/0324438 - 2.0509502 - ÚOCHB 2020 RIV US eng J - Journal Article
Pederzoli, M. - Baig, M. W. - Kývala, Mojmír - Pittner, J. - Cwiklik, Lukasz
Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics.
Journal of Chemical Theory and Computation. Roč. 15, č. 9 (2019), s. 5046-5057. ISSN 1549-9618. E-ISSN 1549-9626
Institutional support: RVO:61388963
Keywords : singlet oxygen generation * fluorescence spectroscopy * conical intersections
OECD category: Physical chemistry
Impact factor: 5.011, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00533
Permanent Link: http://hdl.handle.net/11104/0300239 - 3.0326970 - 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 - 4.0312630 - 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 - 5.0194995 - UOCHB-X 20030303 RIV CZ eng J - Journal Article
Havlas, Zdeněk - Kývala, Mojmír - Michl, Josef
Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes.
Collection of Czechoslovak Chemical Communications. Roč. 68, č. 12 (2003), s. 2335-2343. ISSN 0010-0765
R&D Projects: GA MŠMT LN00A032
Grant - others:National Science Foundation(US) CHE-0140478
Institutional research plan: CEZ:AV0Z4040901; CEZ:AV0Z4055905
Keywords : radicals * spin-orbit coupling * EPR spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.041, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090665