Search results
- 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 - 2.0573772 - 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 - 3.0570656 - 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 - 4.0561951 - 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 - 5.0560611 - 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 - 6.0560563 - 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 - 7.0557361 - 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 - 8.0556485 - 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 - 9.0545056 - 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 - 10.0544691 - 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