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- 1.0586513 - ÚOCHB 2025 RIV US eng J - Journal Article
Ganguly, Gaurab - Havlas, Zdeněk - Michl, Josef
Ab Initio Calculation of UV-vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins.
Inorganic Chemistry. Roč. 63, č. 22 (2024), s. 10127-10142. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GX20-03691X; GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : magnetic circular-dichroism * density-functional theory * 2nd-order perturbation-theory
Impact factor: 4.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.inorgchem.3c04460
Permanent Link: https://hdl.handle.net/11104/0353982 - 2.0557671 - ÚFCH JH 2023 RIV US eng J - Journal Article
Drwal, D. - Beran, Pavel - Hapka, M. - Modrzejewski, M. - Sokól, A. - Veis, Libor - Pernal, K.
Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals.
Journal of Physical Chemistry Letters. Roč. 13, č. 20 (2022), s. 4570-4578. ISSN 1948-7185
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : RANDOM-PHASE-APPROXIMATION * 2ND-ORDER PERTURBATION-THEORY * MATRIX RENORMALIZATION-GROUP
OECD category: Physical chemistry
Impact factor: 5.7, year: 2022
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0331580File Download Size Commentary Version Access 0557671.pdf 1 3.8 MB open access Publisher’s postprint open-access - 3.0556523 - BFÚ 2023 RIV GB eng J - Journal Article
Janicki, M. - Szabla, R. - Šponer, Jiří - Góra, R.
Photoinduced water-chromophore electron transfer causes formation of guanosine photodamage.
Physical Chemistry Chemical Physics. Roč. 24, č. 14 (2022), s. 8217-8224. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-23718S; GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : 2nd-order perturbation-theory * induced dna-damage * guanine derivatives * major products * basis-sets * uv
OECD category: Organic chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP00801G
Permanent Link: https://hdl.handle.net/11104/0340414 - 4.0525592 - 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 - 5.0507765 - ÚFCH JH 2020 RIV US eng J - Journal Article
Pastorczak, E. - Hapka, M. - Veis, Libor - Pernal, K.
Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical.
Journal of Physical Chemistry Letters. Roč. 10, č. 16 (2019), s. 4668-4674. ISSN 1948-7185
Institutional support: RVO:61388955
Keywords : 2ND-ORDER PERTURBATION-THEORY * FULL CONFIGURATION-INTERACTION * tetramethylenethane
OECD category: Physical chemistry
Impact factor: 6.710, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0298933File Download Size Commentary Version Access 0507765.pdf 1 830.4 KB Publisher’s postprint require - 6.0486863 - ÚACH 2019 RIV GB eng J - Journal Article
Londesborough, Michael Geoffrey Stephen - Dolanský, Jiří - Jelínek, Tomáš - Kennedy, John David - Císařová, I. - Kennedy, R. G. - Roca-Sanjuan, D. - Frances-Monerris, A. - Lang, Kamil - Clegg, W.
Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured acropolyhedral boron hydrides.
Dalton Transactions. Roč. 47, č. 5 (2018), s. 1709-1725. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR(CZ) GA18-20286S
Institutional support: RVO:61388980
Keywords : containing cluster chemistry * nuclear-magnetic-resonance * 2nd-order perturbation-theory * self-consistent-field * o-carborane
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.052, year: 2018
Permanent Link: http://hdl.handle.net/11104/0282016 - 7.0443287 - ÚOCHB 2016 RIV US eng J - Journal Article
Wen, Jin - Havlas, Zdeněk - Michl, Josef
Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission.
Journal of the American Chemical Society. Roč. 137, č. 1 (2015), s. 165-172. ISSN 0002-7863. E-ISSN 1520-5126
Institutional support: RVO:61388963
Keywords : molecular wave functions * ANO basis sets * 2nd order perturbation theory
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 13.038, year: 2015
Permanent Link: http://hdl.handle.net/11104/0246069 - 8.0397156 - ÚACH 2014 RIV US eng J - Journal Article
Sauri, V. - Oliva, J. M. - Hnyk, Drahomír - Bould, Jonathan - Braborec, Jakub - Merchan, M. - Kubát, Pavel - Císařová, I. - Lang, Kamil - Londesborough, Michael Geoffrey Stephen
Tuning the Photophysical Properties of anti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4 '-(HS)(2)-anti-B18H20.
Inorganic Chemistry. Roč. 52, č. 16 (2013), s. 9266-9274. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GAP207/11/1577; GA ČR GAP208/10/1678
Institutional support: RVO:61388980 ; RVO:61388955
Keywords : CONTAINING CLUSTER CHEMISTRY * 2ND-ORDER PERTURBATION-THEORY * MOLECULAR-OXYGEN
Subject RIV: CA - Inorganic Chemistry; CF - Physical ; Theoretical Chemistry (UFCH-W)
Impact factor: 4.794, year: 2013
Permanent Link: http://hdl.handle.net/11104/0224789 - 9.0392510 - ÚOCHB 2014 RIV US eng J - Journal Article
Granatier, Jaroslav - Dubecký, M. - Lazar, P. - Otyepka, M. - Hobza, Pavel
Spin-Crossing in an Organometallic Pt-Benzene Complex.
Journal of Chemical Theory and Computation. Roč. 9, č. 3 (2013), s. 1461-1468. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Grant - others:GA ČR(CZ) GAP208/10/1742
Program: GA
Institutional support: RVO:61388963
Keywords : quantum Monte Carlo * 2nd-order perturbation-theory * density-functional theory * augmented-wave method
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221361