Search results
- 1.0576720 - ÚOCHB 2024 RIV US eng J - Journal Article
Kipouros, I. - Stanczak, Agnieszka - Dunietz, E. M. - Ginsbach, J. W. - Srnec, Martin - Rulíšek, Lubomír - Solomon, E. I.
Experimental Evidence and Mechanistic Description of the Phenolic H-Transfer to the Cu2O2 Active Site of oxy-Tyrosinase.
Journal of the American Chemical Society. Roč. 145, č. 42 (2023), s. 22866-22870. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GA23-05940S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : copper * hydroxylation * monooxygenase
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 15, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/jacs.3c07450
Permanent Link: https://hdl.handle.net/11104/0346146File Download Size Commentary Version Access 0576720.pdf 0 2.1 MB Publisher’s postprint require - 2.0570970 - ÚFCH JH 2024 RIV US eng J - Journal Article
Bharadwaz, Priyam - Maldonado-Domínguez, Mauricio - Chalupský, Jakub - Srnec, Martin
Reactivity Factors in Catalytic Methanogenesis and Their Tuning upon Coenzyme F430 Biosynthesis.
Journal of the American Chemical Society. Roč. 145, č. 16 (2023), s. 9039-9051. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GA21-10383S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : EFFECTIVE CORE POTENTIALS * ANAEROBIC OXIDATION * METHANE FORMATION
OECD category: Physical chemistry
Impact factor: 15, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342300File Download Size Commentary Version Access 0570970.pdf 0 6.2 MB open access Publisher’s postprint open-access - 3.0567641 - ÚFCH JH 2024 RIV GB eng J - Journal Article
Maldonado-Domínguez, Mauricio - Srnec, Martin
Quantifiable polarity match effect on C–H bond cleavage reactivity and its limits in reaction design.
Dalton Transactions. Roč. 52, č. 5 (2023), s. 1399-1412. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR(CZ) GA21-10383S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : polarity * H-atom abstraction * physical chemistry
OECD category: Physical chemistry
Impact factor: 4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0338871File Download Size Commentary Version Access 0567641.pdf 0 2.5 MB Publisher’s postprint open-access - 4.0564247 - ÚFCH JH 2023 RIV US eng J - Journal Article
Maldonado-Domínguez, Mauricio - Srnec, Martin
H-Atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with Their Counteracting Effects on Barriers.
Inorganic Chemistry. Roč. 61, č. 47 (2022), s. 18811-18822. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GA21-10383S
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) LM2018140
Institutional support: RVO:61388955
Keywords : hydrogen atom abstraction * chemical reactions * thermodynamics
OECD category: Physical chemistry
Impact factor: 4.6, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0335951File Download Size Commentary Version Access 0564247.pdf 1 4.9 MB Publisher’s postprint require 0564247preprint.pdf 0 4.6 MB Author´s preprint open-access - 5.0545403 - ÚFCH JH 2022 RIV GB eng J - Journal Article
Bharadwaz, Priyam - Maldonado-Domínguez, Mauricio - Srnec, Martin
Bifurcating reactions: distribution of products from energy distribution in a shared reactive mode.
Chemical Science. Roč. 12, č. 38 (2021), s. 12682-12694. ISSN 2041-6520. E-ISSN 2041-6539
R&D Projects: GA ČR(CZ) GA21-10383S
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) LM2018140
Institutional support: RVO:61388955
Keywords : initio molecular-dynamics * possible path bifurcation * diels-alder * transition-state * nonstatistical dynamics * pericyclic-reactions * 4+2 cycloadditions * basis-sets * mechanism * selectivity
OECD category: Physical chemistry
Impact factor: 9.969, year: 2021
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0322099File Download Size Commentary Version Access 0545403.pdf 1 2.3 MB open access Publisher’s postprint open-access - 6.0541747 - 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 - 7.0540524 - 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 - 8.0535389 - ÚFCH JH 2021 RIV DE eng J - Journal Article
Bím, Daniel - Alonso-Gil, Santiago - Srnec, Martin
From Synthetic to Biological Fe4S4 Complexes: Redox Properties Correlated to Function of Radical S-Adenosyl-L-methionine Enzymes.
ChemPlusChem. Roč. 85, č. 11 (2020), s. 2534-2541. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA ČR(CZ) GA18-13093S
Institutional support: RVO:61388955
Keywords : S Adenosylmethionine * 5-Thyminyl-5,6-Dihydrothymine * Spore Photoproduct Lyase
OECD category: Physical chemistry
Impact factor: 2.863, year: 2020
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0313429File Download Size Commentary Version Access 0535389.pdf 1 1.9 MB Publisher’s postprint require 0535389preprint.pdf 0 1.3 MB Author´s preprint open-access - 9.0533835 - ÚFCH JH 2021 RIV US eng J - Journal Article
Srnec, Martin - Iyer, S. R. - Dassama, L. M. K. - Park, K. - Wong, S. D. - Sutherlin, K. D. - Yoda, Y. - Kobayashi, Y. - Kurokuzu, M. - Saito, M. - Seto, M. - Krebs, C. - Bollinger, J. M. - Solomon, E. I.
Nuclear Resonance Vibrational Spectroscopic Definition of the Facial Triad FeIV═O Intermediate in Taurine Dioxygenase: Evaluation of Structural Contributions to Hydrogen Atom Abstraction.
Journal of the American Chemical Society. Roč. 142, č. 44 (2020), s. 18886-18896. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388955
Keywords : nuclear Resonance Vibrational Spectroscopic Definition * density functional theory * FeIV═O complex
OECD category: Physical chemistry
Impact factor: 15.419, year: 2020
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0312090File Download Size Commentary Version Access 0533835.pdf 0 4.5 MB Publisher’s postprint require 0533835preprint.pdf 1 4.3 MB Author’s postprint open-access - 10.0525077 - ÚFCH JH 2021 RIV US eng J - Journal Article
Stroscio, G. D. - Srnec, Martin - Hadt, R. G.
Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes.
Inorganic Chemistry. Roč. 59, č. 13 (2020), s. 8707-8715. ISSN 0020-1669. E-ISSN 1520-510X
Institutional support: RVO:61388955
Keywords : Carbene compounds * Quantum mechanics * Chemical calculations
OECD category: Physical chemistry
Impact factor: 5.165, year: 2020
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0309294File Download Size Commentary Version Access 0525077.pdf 0 3.6 MB Publisher’s postprint require 0525077preprint.pdf 0 3.4 MB Author´s preprint open-access