Search results

  1. 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. 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/11104/0331580
    FileDownloadSizeCommentaryVersionAccess
    0557671.pdf13.8 MBopen accessPublisher’s postprintopen-access
     
     
  3. 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. 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. 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/11104/0298933
    FileDownloadSizeCommentaryVersionAccess
    0507765.pdf1830.4 KBPublisher’s postprintrequire
     
     
  6. 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
     

    Research data: CCDC, RSC publishing
     
  7. 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. 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. 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
     
     


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