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- 1.0540524 - 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 - 2.0492379 - ÚOCHB 2019 RIV GB eng J - Journal Article
Wen, Jin - Uto, T. - Chalupský, Jakub - Casher, D. L. - Raabe, G. - Fleischhauer, J. - Yanai, T. - Tsuji, H. - Komatsu, K. - Michl, Josef
Magnetic circular dichroism of an unaromatic planar [8]annulene.
Journal of Physical Organic Chemistry. Roč. 31, č. 8 (2018), č. článku e3854. ISSN 0894-3230. E-ISSN 1099-1395
Institutional support: RVO:61388963
Keywords : excited states * extended multistate complete active space second-order perturbation theory * magnetic circular dichroism * perimeter model * planar cyclooctatetraene
OECD category: Physical chemistry
Impact factor: 1.530, year: 2018
Permanent Link: http://hdl.handle.net/11104/0285938 - 3.0480940 - ÚOCHB 2018 RIV US eng J - Journal Article
Yanai, T. - Saitow, M. - Xiong, X. G. - Chalupský, Jakub - Kurashige, Y. - Guo, S. - Sharma, S.
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.
Journal of Chemical Theory and Computation. Roč. 13, č. 10 (2017), s. 4829-4840. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA15-19143S
Institutional support: RVO:61388963
Keywords : initio quantum chemistry * Gaussian basis sets * wave functions
OECD category: Physical chemistry
Impact factor: 5.399, year: 2017
http://pubs.acs.org/doi/full/10.1021/acs.jctc.7b00735
Permanent Link: http://hdl.handle.net/11104/0276591 - 4.0478552 - ÚOCHB 2018 RIV GB eng J - Journal Article
Yanai, T. - Kurashige, Y. - Saitow, M. - Chalupský, Jakub - Lindh, R. - Malmqvist, P. A.
Influence of the choice of projection manifolds in the CASPT2 implementation.
Molecular Physics. Roč. 115, 17/18 (2017), s. 2077-2085. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GA15-19143S
Institutional support: RVO:61388963
Keywords : multireference theory * CASPT2 * MOLCAS * computer-aided programming
OECD category: Physical chemistry
Impact factor: 1.704, year: 2017
Permanent Link: http://hdl.handle.net/11104/0274648 - 5.0436895 - ÚOCHB 2015 RIV US eng J - Journal Article
Chalupský, Jakub - Rokob, Tibor András - Kurashige, Y. - Yanai, T. - Solomon, E. I. - Rulíšek, Lubomír - Srnec, Martin
Reactivity of the binuclear non-heme iron active site of delta(9) desaturase studied by large-scale multireference ab initio calculations.
Journal of the American Chemical Society. Roč. 136, č. 45 (2014), s. 15977-15991. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GA14-31419S
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : DMRG-CASPT2 * ab initio calculations * reaction mechanisms
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 12.113, year: 2014
Permanent Link: http://hdl.handle.net/11104/0240859