Search results
- 1.0561243 - ÚOCHB 2023 RIV DE eng J - Journal Article
Mehara, J. - Surendran, A. K. - van Wieringen, T. - Setia, D. - Foroutan-Nejad, Cina - Straka, Michal - Rulíšek, Lubomír - Roithová, J.
Cationic Gold(II) Complexes: Experimental and Theoretical Study.
Chemistry - A European Journal. Roč. 28, č. 60 (2022), č. článku e202201794. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : density functional calculations * electronic spectroscopy * gold * mass spectrometry * vibrational spectroscopy
OECD category: Physical chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/chem.202201794
Permanent Link: https://hdl.handle.net/11104/0333927 - 2.0560284 - ÚOCHB 2023 RIV US eng J - Journal Article
Kipouros, I. - Stanczak, Agnieszka - Ginsbach, J. W. - Andrikopoulos, Prokopis C. - Rulíšek, Lubomír - Solomon, E. I.
Elucidation of the tyrosinase/O2/monophenol ternary intermediate that dictates the monooxygenation mechanism in melanin biosynthesis.
Proceedings of the National Academy of Sciences of the United States of America. Roč. 119, č. 33 (2022), č. článku e2205619119. ISSN 0027-8424. E-ISSN 1091-6490
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : tyrosinase * binuclear copper * monooxygenase * oxygen activation * melanin biosynthesis
OECD category: Physical chemistry
Impact factor: 11.1, year: 2022
Method of publishing: Open access
https://doi.org/10.1073/pnas.2205619119
Permanent Link: https://hdl.handle.net/11104/0333270 - 3.0557863 - 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 - 4.0556929 - ÚOCHB 2023 RIV SE eng J - Journal Article
Tupec, Michal - Culka, Martin - Machara, Aleš - Macháček, Stanislav - Bím, Daniel - Svatoš, Aleš - Rulíšek, Lubomír - Pichová, Iva
Understanding desaturation/hydroxylation activity of castor stearoyl Δ9-Desaturase through rational mutagenesis.
Computational and Structural Biotechnology Journal. Roč. 20, March (2022), s. 1378-1388. ISSN 2001-0370. E-ISSN 2001-0370
R&D Projects: GA MŠMT(CZ) LTAUSA19148; GA MŠMT(CZ) LM2015064; GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : Δ9 desaturase * methane monooxygenase * reaction mechanism * proton transfer * desaturation * hydroxylation
OECD category: Biochemistry and molecular biology
Impact factor: 6, year: 2022
Method of publishing: Open access
https://doi.org/10.1016/j.csbj.2022.03.010
Permanent Link: http://hdl.handle.net/11104/0331046 - 5.0556188 - ÚOCHB 2023 RIV GB eng J - Journal Article
Kipouros, I. - Stanczak, Agnieszka - Culka, Martin - Andris, Erik - Machonkin, T. R. - Rulíšek, Lubomír - Solomon, E. I.
Evidence for H-bonding interactions to the μ-η2:η2-peroxide of oxy-tyrosinase that activate its coupled binuclear copper site.
Chemical Communications. Roč. 58, č. 24 (2022), s. 3913-3916. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Research Infrastructure: IT4Innovations - 90070
Institutional support: RVO:61388963
Keywords : absorption fine structure * hemocyanins * spectroscopy * binding
OECD category: Physical chemistry
Impact factor: 4.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D2CC00750A
Permanent Link: http://hdl.handle.net/11104/0331028 - 6.0552067 - ÚOCHB 2023 RIV US eng J - Journal Article
Bím, Daniel - Navrátil, Michal - Gutten, Ondrej - Konvalinka, Jan - Kutil, Zsofia - Culka, Martin - Navrátil, Václav - Alexandrova, A. N. - Bařinka, Cyril - Rulíšek, Lubomír
Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II.
Journal of Physical Chemistry B. Roč. 126, č. 1 (2022), s. 132-143. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT(CZ) LTAUSA19148; GA ČR(CZ) GA18-14167S; GA ČR(CZ) GJ19-22269Y
Institutional support: RVO:61388963 ; RVO:86652036
Keywords : monoamine-oxidase B * reaction mechanism * membrane antigen
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.1c09240
Permanent Link: http://hdl.handle.net/11104/0327224 - 7.0550044 - ÚCHP 2022 RIV GB eng J - Journal Article
Guselnikova, O. - Váňa, J. - Phuong, L.T. - Panov, Illia - Rulíšek, Lubomír - Trelin, A. - Postnikov, P. - Švorčík, V. - Andris, Erik - Lyutakov, O.
Plasmon-assisted click chemistry at low temperature: an inverse temperature effect on the reaction rate.
Chemical Science. Roč. 12, č. 15 (2021), s. 5591-5598. ISSN 2041-6520. E-ISSN 2041-6539
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:67985858 ; RVO:61388963
Keywords : activation energy * cycloaddition * efficiency
OECD category: Physical chemistry; Physical chemistry (UOCHB-X)
Impact factor: 9.969, year: 2021
Method of publishing: Open access
https://pubs.rsc.org/en/content/articlepdf/2021/sc/d0sc05898j
Permanent Link: http://hdl.handle.net/11104/0325897File Download Size Commentary Version Access d0sc05898j.pdf 1 1.6 MB Publisher’s postprint open-access - 8.0541747 - 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 - 9.0540524 - 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 - 10.0534141 - ÚOCHB 2021 RIV DE eng J - Journal Article
Andris, Erik - Segers, K. - Mehara, J. - Rulíšek, Lubomír - Roithová, J.
Closed Shell Iron(IV) Oxo Complex with an Fe–O Triple Bond: Computational Design, Synthesis, and Reactivity.
Angewandte Chemie - International Edition. Roč. 59, č. 51 (2020), s. 23137-23144. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : ion spectroscop * iron oxo complexes * ligand design * spin state
OECD category: Physical chemistry
Impact factor: 15.336, year: 2020
Method of publishing: Open access
https://doi.org/10.1002/anie.202009347
Permanent Link: http://hdl.handle.net/11104/0312440