Search results
- 1.0575375 - ÚOCHB 2024 RIV US eng J - Journal Article
McNicholas, B. J. - Tong, Z. J. - Bím, D. - Turro, R. F. - Kazmierczak, N. P. - Chalupský, Jakub - Reisman, S. E. - Hadt, R. G.
Electronic Structures of Nickel(II)-Bis(indanyloxazoline)-dihalide Catalysts: Understanding Ligand Field Contributions That Promote C(sp(2))-C(sp(3)) Cross-Coupling.
Inorganic Chemistry. Roč. 62, č. 34 (2023), s. 14010-14027. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GJ20-06451Y
EU Projects: European Commission(XE) 883987 - PhotoRedOx
Institutional support: RVO:61388963
Keywords : tetrahedral nickel(II) complexes * magnetic circular dichroism * functional theory approach
OECD category: Physical chemistry
Impact factor: 4.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.inorgchem.3c02048
Permanent Link: https://hdl.handle.net/11104/0345170File Download Size Commentary Version Access 10.1021acs.inorgchem.3c02048.pdf 0 5.2 MB Publisher’s postprint require - 2.0557863 - 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 - 3.0541747 - ÚOCHB 2022 RIV US eng J - Journal Article
Chalupský, Jakub - Srnec, Martin
Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes.
Journal of Physical Chemistry A. Roč. 125, č. 11 (2021), s. 2276-2283. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR(CZ) GA18-13093S; GA ČR(CZ) GJ20-06451Y; GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : magnetic properties * metals * exchange coupling * chemical calculations
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 2.944, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpca.0c11237
Permanent Link: http://hdl.handle.net/11104/0319279File Download Size Commentary Version Access 0541747.pdf 1 6 MB Publisher’s postprint require - 4.0540524 - 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 - 5.0525592 - ÚOCHB 2021 RIV US eng J - Journal Article
Bím, Daniel - Chalupský, Jakub - Culka, Martin - Solomon, E. I. - Rulíšek, Lubomír - Srnec, M.
Proton–Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase.
Journal of the American Chemical Society. Roč. 142, č. 23 (2020), s. 10412-10423. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GJ20-06451Y; GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : 2nd order perturbation theory * density functional theory * carrier protein desaturase
OECD category: Physical chemistry
Impact factor: 15.419, year: 2020
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/jacs.0c01786
Permanent Link: http://hdl.handle.net/11104/0309704 - 6.0521880 - ÚOCHB 2021 RIV US eng J - Journal Article
Wen, Jin - Turowski, M. - Dron, P. I. - Chalupský, Jakub - Grotjahn, R. - Maier, T. M. - Fatur, S. M. - Havlas, Zdeněk - Johnson, J. C. - Kaupp, M. - Michl, Josef
Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives.
Journal of Physical Chemistry C. Roč. 124, č. 1 (2020), s. 60-69. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR GA15-19143S; GA ČR(CZ) GA19-22806S
Institutional support: RVO:61388963
Keywords : density functional theory * local hybrid functionals * auxiliary basis-sets
OECD category: Physical chemistry
Impact factor: 4.126, year: 2020
Method of publishing: Limited access
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b08955
Permanent Link: http://hdl.handle.net/11104/0306428 - 7.0492379 - 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 - 8.0483851 - ÚOCHB 2018 RIV US eng J - Journal Article
Kaminský, Jakub - Chalupský, Jakub - Štěpánek, P. - Kříž, Jan - Bouř, Petr
Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons.
Journal of Physical Chemistry A. Roč. 121, č. 47 (2017), s. 9064-9073. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA15-19143S; GA ČR(CZ) GA16-05935S; GA ČR(CZ) GA16-00270S
Institutional support: RVO:61388963
Keywords : magnetic circular dichroism * polycyclic aromatic hydrocarbons * DFT
OECD category: Physical chemistry
Impact factor: 2.836, year: 2017
Permanent Link: http://hdl.handle.net/11104/0279010 - 9.0480940 - 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 - 10.0478552 - 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