Search results

  1. 1.
    0576140 - ÚOCHB 2024 RIV DE eng J - Journal Article
    Yang, Qin - Bloino, J. - Šestáková, Hana - Šebestík, Jaroslav - Kessler, Jiří - Hudecová, J. - Kapitán, J. - Bouř, Petr
    Combination of Resonance and Non-Resonance Chiral Raman Scattering in a Cobalt(III) Complex.
    Angewandte Chemie - International Edition. Roč. 62, č. 45 (2023), č. článku e202312521. ISSN 1433-7851. E-ISSN 1521-3773
    R&D Projects: GA ČR(CZ) GA22-04669S
    Institutional support: RVO:61388963
    Keywords : density functional theory * metal complexes * Raman optical activity * resonance * vibronic theory
    OECD category: Physical chemistry
    Impact factor: 16.6, year: 2022
    Method of publishing: Open access
    https://doi.org/10.1002/anie.202312521
    Permanent Link: https://hdl.handle.net/11104/0345732
     
     
  2. 2.
    0573772 - ÚOCHB 2024 RIV US eng J - Journal Article
    Das, Moumita - Gangopadhyay, Debraj - Hudecová, J. - Kessler, Jiří - Kapitán, J. - Bouř, Petr
    Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics.
    ChemPlusChem. Roč. 88, č. 11 (2023), č. článku e202300219. ISSN 2192-6506. E-ISSN 2192-6506
    R&D Projects: GA ČR(CZ) GA22-04669S
    Research Infrastructure: e-INFRA CZ II - 90254
    Institutional support: RVO:61388963
    Keywords : density functional theory * glutathione * molecular dynamics * Raman optical activity * spectra modeling
    OECD category: Physical chemistry
    Impact factor: 3.4, year: 2022
    Method of publishing: Open access
    https://doi.org/10.1002/cplu.202300219
    Permanent Link: https://hdl.handle.net/11104/0344134
     
     
  3. 3.
    0570656 - ÚOCHB 2024 RIV GB eng J - Journal Article
    Schrenková, Věra - Para Kkadan, Mohammed Siddhique - Kessler, Jiří - Kapitán, J. - Bouř, Petr
    Molecular dynamics and Raman optical activity spectra reveal nucleotide conformation ratios in solution.
    Physical Chemistry Chemical Physics. Roč. 25, č. 11 (2023), s. 8198-8208. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA ČR(CZ) GA22-04669S; GA MŠMT(CZ) EF16_019/0000729
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : vibrational circular dichroism * nucleic acids * free energies
    OECD category: Physical chemistry
    Impact factor: 3.3, year: 2022
    Method of publishing: Open access
    https://doi.org/10.1039/D2CP05756E
    Permanent Link: https://hdl.handle.net/11104/0341979
     
     
  4. 4.
    0561951 - ÚOCHB 2023 RIV US eng J - Journal Article
    Yang, Q. - Kapitán, J. - Bouř, Petr - Bloino, J.
    Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits.
    Journal of Physical Chemistry Letters. Roč. 13, č. 38 (2022), s. 8888-8892. ISSN 1948-7185
    R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA22-04669S
    Institutional support: RVO:61388963
    Keywords : circular-dichroism * spectra * spectroscopy
    OECD category: Physical chemistry
    Impact factor: 5.7, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.jpclett.2c02320
    Permanent Link: https://hdl.handle.net/11104/0334390
     
     
  5. 5.
    0560611 - ÚOCHB 2023 RIV DE eng J - Journal Article
    Hudecová, Jana - Kapitán, J. - Dračínský, Martin - Michal, P. - Profant, V. - Bouř, Petr
    Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity.
    Chemistry - A European Journal. Roč. 28, č. 59 (2022), č. článku e202202045. ISSN 0947-6539. E-ISSN 1521-3765
    R&D Projects: GA ČR(CZ) GA22-04669S; GA ČR(CZ) GA22-15374S; GA MŠMT(CZ) EF16_019/0000729
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : density functional calculations * histidine * metal complexes * molecular dynamics * Raman optical activity * Raman spectroscopy
    OECD category: Physical chemistry
    Impact factor: 4.3, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1002/chem.202202045
    Permanent Link: https://hdl.handle.net/11104/0333475
     
     
  6. 6.
    0560563 - ÚOCHB 2023 RIV GB eng J - Journal Article
    Michal, P. - Kapitán, J. - Kessler, J. - Bouř, Petr
    Low-frequency Raman optical activity provides insight into the structure of chiral liquids.
    Physical Chemistry Chemical Physics. Roč. 24, č. 33 (2022), s. 19722-19733. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA ČR(CZ) GA20-10144S; GA ČR(CZ) GA22-04669S; GA MŠMT(CZ) EF16_019/0000729
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : molecular property tensors * normal mode optimatization * Rayleigh scattering
    OECD category: Physical chemistry
    Impact factor: 3.3, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1039/D2CP02290G
    Permanent Link: https://hdl.handle.net/11104/0333431
     
     
  7. 7.
    0557361 - ÚOCHB 2023 RIV US eng J - Journal Article
    Wu, Tao - Kapitán, J. - Bouř, Petr
    Resolving Resonant Electronic States in Chiral Metal Complexes by Raman Optical Activity Spectroscopy.
    Journal of Physical Chemistry Letters. Roč. 13, č. 17 (2022), s. 3873-3877. ISSN 1948-7185
    R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA22-04669S
    Institutional support: RVO:61388963
    Keywords : vibrational circular dichroism * spectra
    OECD category: Physical chemistry
    Impact factor: 5.7, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.jpclett.2c00653
    Permanent Link: http://hdl.handle.net/11104/0331400
     

    Research data: CCDC
     
  8. 8.
    0556485 - ÚOCHB 2023 RIV DE eng J - Journal Article
    Li, G. - Alshalalfeh, M. - Kapitán, J. - Bouř, Petr - Xu, Y.
    Electronic Circular Dichroism-Circularly Polarized Raman (eCP-Raman): A New Form of Chiral Raman Spectroscopy.
    Chemistry - A European Journal. Roč. 28, č. 20 (2022), č. článku e202104302. ISSN 0947-6539. E-ISSN 1521-3765
    R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA22-04669S
    Institutional support: RVO:61388963
    Keywords : circularly polarized Raman * electronic circular dichroism * new chiral Raman spectroscopy * eCP-Raman * resonance Raman optical activity
    OECD category: Physical chemistry
    Impact factor: 4.3, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1002/chem.202104302
    Permanent Link: http://hdl.handle.net/11104/0330704
     
     
  9. 9.
    0545056 - ÚOCHB 2022 RIV DE eng J - Journal Article
    Machalska, E. - Zajac, Grzegorz - Wierzba, A. J. - Kapitán, J. - Andruniów, T. - Spiegel, M. - Gryko, D. - Bouř, Petr - Baranska, M.
    Recognition of the True and False Resonance Raman Optical Activity.
    Angewandte Chemie - International Edition. Roč. 60, č. 39 (2021), s. 21205-21210. ISSN 1433-7851. E-ISSN 1521-3773
    R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA MŠMT(CZ) EF18_053/0016940; GA ČR(CZ) GA20-10144S
    Institutional support: RVO:61388963
    Keywords : chirality * electronic circular dichroism * Raman scattering * resonance Raman optical activity * vitamin B12
    OECD category: Physical chemistry
    Impact factor: 16.823, year: 2021
    Method of publishing: Open access
    https://doi.org/10.1002/anie.202107600
    Permanent Link: http://hdl.handle.net/11104/0321836
     
     
  10. 10.
    0544691 - ÚOCHB 2022 RIV GB eng J - Journal Article
    Kurochka, Andrii - Průša, Jiří - Kessler, Jiří - Kapitán, J. - Bouř, Petr
    α-Synuclein conformations followed by vibrational optical activity. Simulation and understanding of the spectra.
    Physical Chemistry Chemical Physics. Roč. 23, č. 31 (2021), s. 16635-16645. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA20-10144S
    Institutional support: RVO:61388963
    Keywords : molecular property tensors * ab-initio calculation * xircular dichroism
    OECD category: Physical chemistry
    Impact factor: 3.945, year: 2021
    Method of publishing: Limited access
    https://doi.org/10.1039/D1CP02574K
    Permanent Link: http://hdl.handle.net/11104/0321519
     
     

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