Search results
- 1.0394200 - ÚOCHB 2014 RIV DE eng J - Journal Article
Matějíček, P. - Uchman, M. - Lepšík, Martin - Srnec, Martin - Zedník, J. - Kozlík, P. - Kalíková, K.
Preparation and Separation of Telechelic Carborane-Containing Poly(ethylene glycol)s.
ChemPlusChem. Roč. 78, č. 6 (2013), s. 528-535. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA AV ČR IAAX00320901
Grant - others:GA ČR(CZ) GPP208/12/P236
Institutional support: RVO:61388963
Keywords : carboranes * click chemistry * poly(ethylene glycol) * quantum chemistry * reaction mechanisms
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.242, year: 2013
Permanent Link: http://hdl.handle.net/11104/0222497 - 2.0379013 - ÚOCHB 2013 RIV DE eng J - Journal Article
Shleev, S. - Andoralov, V. - Falk, M. - Reimann, C. T. - Ruzgas, T. - Srnec, Martin - Ryde, U. - Rulíšek, Lubomír
On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase.
Electroanalysis. Roč. 24, č. 7 (2012), s. 1524-1540. ISSN 1040-0397. E-ISSN 1521-4109
Grant - others:7th Framework Program(XE) NMP4-SL-2009-229255
Institutional research plan: CEZ:AV0Z40550506
Keywords : bilirubin oxidase * intramolecular electron transfer * rate-limiting catalytic step * reorganization energy * QM/MM calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.817, year: 2012
Permanent Link: http://hdl.handle.net/11104/0210300 - 3.0377373 - ÚOCHB 2013 RIV GB eng J - Journal Article
Rokob, Tibor András - Srnec, Martin - Rulíšek, Lubomír
Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.
Dalton Transactions. Roč. 41, č. 19 (2012), s. 5754-5768. ISSN 1477-9226. E-ISSN 1477-9234
Institutional research plan: CEZ:AV0Z40550506
Keywords : DFT methods * theoretical spectroscopy * bioinorganic chemistry * physico-chemical properties * QM/MM calculations * wave-function methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.806, year: 2012
Permanent Link: http://hdl.handle.net/11104/0209544 - 4.0377367 - ÚOCHB 2013 RIV US eng J - Journal Article
Srnec, Martin - Rokob, Tibor András - Schwartz, J. K. - Kwak, Y. - Rulíšek, Lubomír - Solomon, E. I.
Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Delta(9) Desaturase.
Inorganic Chemistry. Roč. 51, č. 5 (2012), s. 2806-2820. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : diferrous non-heme iron enzyme * QM/MM calculations * delta-9 * desaturase * reaction mechanism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.593, year: 2012
Permanent Link: http://hdl.handle.net/11104/0007003 - 5.0370744 - ÚOCHB 2012 RIV DE eng J - Journal Article
Heimdal, J. - Kaukonen, M. - Srnec, Martin - Rulíšek, Lubomír - Ryde, U.
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
ChemPhysChem. Roč. 12, č. 17 (2011), s. 3337-3347. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : acidity constants * enzymes * free-energy * perturbation * molecular modelling * reduction potentials
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.412, year: 2011
Permanent Link: http://hdl.handle.net/11104/0204450 - 6.0360794 - ÚOCHB 2012 RIV GB eng J - Journal Article
Srnec, Martin - Ryde, U. - Rulíšek, Lubomír
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study.
Chemical Society. Faraday Discussions. Roč. 148, - (2011), s. 41-53. ISSN 0301-7249
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : multi-copper oxidases * QM/MM calculations * reaction mechanism * O2 bond cleavage
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0198261 - 7.0346285 - ÚOCHB 2011 RIV US eng J - Journal Article
Lepšík, Martin - Srnec, Martin - Plešek, Jaromír - Buděšínský, Miloš - Klepetářová, Blanka - Hnyk, Drahomír - Grüner, Bohumír - Rulíšek, Lubomír
Thiocyanation of closo-Dodecaborate B12H12 2-. A Novel Synthetic Route and Theoretical Elucidation of the Reaction Mechanism.
Inorganic Chemistry. Roč. 49, č. 11 (2010), s. 5040-5048. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT LC512; GA MŠMT LC523; GA AV ČR IAAX00320901
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40320502
Keywords : thiocyanation * closo-dodecaborate * reaction mechanism * theoretical calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.326, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005968 - 8.0326492 - ÚOCHB 2010 RIV US eng J - Journal Article
Srnec, Martin - Aquilante, F. - Ryde, U. - Rulíšek, Lubomír
Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
Journal of Physical Chemistry B. Roč. 113, č. 17 (2009), s. 6074-6086. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : reaction mechanism * QM/MM calculations * MnSOD * multireference calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.471, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005267 - 9.0326458 - ÚOCHB 2010 RIV CZ eng J - Journal Article
Lepšík, Martin - Srnec, Martin - Hnyk, Drahomír - Grüner, Bohumír - Plešek, Jaromír - Havlas, Zdeněk - Rulíšek, Lubomír
Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods.
Collection of Czechoslovak Chemical Communications. Roč. 74, č. 1 (2009), s. 1-27. ISSN 0010-0765
R&D Projects: GA MŠMT LC523; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40320502
Keywords : boranes * boron clusters * halogenations * DFT * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.856, year: 2009
Permanent Link: http://hdl.handle.net/11104/0173559 - 10.0320351 - ÚOCHB 2009 RIV CZ cze J - Journal Article
Srnec, Martin - Ončák, Milan - Zahradník, Rudolf
Rozenova reakce, mechanismus oxidace organických molekul kyselinou fluornou.
[Rozen Reaction. Mechanism of the oxidation of organic molecules with hypofluorous acid.]
Chemické listy. Roč. 102, č. 12 (2008), s. 1089-1091. ISSN 0009-2770. E-ISSN 1213-7103
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503
Keywords : Rozen reagent * hypoflorus acid * HOF * HF
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.593, year: 2008
Permanent Link: http://hdl.handle.net/11104/0169255