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- 1.0425315 - ÚOCHB 2014 JP eng A - Abstract
Srnec, Martin - Wong, S. D. - Solomon, E. I.
Elucidation of the FeIV=O intermediate in the catalytic cycle of halogenase: Chlorination versus hydroxylation selectivity.
5th JCS International Symposium on Theoretical Chemistry. Kyoto: -, 2013. On2.
[JCS International Symposium on Theoretical Chemistry /5./. 02.12.2013-06.12.2013, Nara]
Institutional support: RVO:61388963
Keywords : FeIV=O * non-heme iron enzymes
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0231219 - 2.0425278 - ÚOCHB 2014 JP eng A - Abstract
Chalupský, Jakub - Srnec, Martin - Rokob, T. A. - Kurashige, Y. - Yanai, T. - Solomon, E. I. - Rulíšek, Lubomír
DMRG-CASPT2 and DFT studies on reactive intermediates in non-heme diiron enzymes.
5th JCS International Symposium on Theoretical Chemistry. Kyoto: -, 2013. Oc3.
[JCS International Symposium on Theoretical Chemistry /5./. 02.12.2013-06.12.2013, Nara]
Institutional support: RVO:61388963
Keywords : DMRG-CAST2 * DFT * non-heme diiron enzymes
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0231209 - 3.0395195 - ÚOCHB 2014 CZ eng A - Abstract
Rulíšek, Lubomír - Srnec, Martin - Rokob, Tibor András - Solomon, E. I.
Theoretical spectroscopy and reaction mechanism of non-heme diiron enzymes: Challanges for contemporary computational chemistry.
Prague Protein Spring Meeting 2012. Praha: Ústav organické chemie a biochemie AV ČR, v. v. i, 2012. s. 71-71. ISBN 978-80-86241-47-0.
[Prague Protein Spring Meeting 2012. 03.05.2012-06.05.2012, Praha]
Institutional support: RVO:61388963
Keywords : non-heme diiron enzymes * QM/MM and QM calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0223292