Search results
- 1.0541397 - ÚOCHB 2022 RIV IN eng J - Journal Article
Balasubrahmanyam, S. N. - Ganguly, B. - Lo, Rabindranath - Rajan, M. M. B. - Sreerag, M. N. - Sharafudeen, P. C. - Oshiya, R. A. - Rajendran, N.
Computational evidence for back donation in an N → O group based on modes of transmission of substituent effects in 3-(4′-substituted) phenylfuroxans.
Journal of chemical sciences. Roč. 133, č. 1 (2021), č. článku 31. ISSN 0974-3626. E-ISSN 0973-7103
Institutional support: RVO:61388963
Keywords : 3(4′-substituted)phenylfuroxans * ranges of electron-releasing and electron-attracting substituents * substituent-dependent N-oxide bond lengths from B3LYP/6-311++G * inverse residual charge changes at N-2 and O-6 * N-oxide bond dissociation and second-order perturbation energies from B3LYP/6-31++G and BLYP/6-31++G * back donation from O to N in N–O dative bond
OECD category: Physical chemistry
Impact factor: 2.150, year: 2021
Method of publishing: Limited access
https://doi.org/10.1007/s12039-021-01885-7
Permanent Link: http://hdl.handle.net/11104/0318953 - 2.0376537 - ÚOCHB 2013 RIV US eng J - Journal Article
Šebestík, Jaroslav - Šafařík, Martin - Bouř, Petr
Ferric Complexes of 3-Hydroxy-4-pyridinones Characterized by Density Functional Theory and Raman and UV−vis Spectroscopies.
Inorganic Chemistry. Roč. 51, č. 8 (2012), s. 4473-4481. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR GA203/07/1517; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman spectroscopy * UV-Vis spectroscopy * DFT * CAM-B3LYP * deferipron
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.593, year: 2012
Permanent Link: http://hdl.handle.net/11104/0006964 - 3.0367767 - ÚOCHB 2012 CZ eng M - Monography Chapter
Šebera, Jakub - Záliš, Stanislav
DFT Study of the Oxametallacycle Formation on Platinum Clusters.
MetaCentrum Yearbook 2010. Příbram: CESNET, 2011 - (Křenková, I.; Hanousek, P.; Matyska, L.), s. 109-112. ISBN 978-80-904689-3-1
R&D Projects: GA AV ČR KAN100400702
Grant - others:GA MŠk(CZ) LM2010005
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503
Keywords : B3LYP * catalysis * oxidation of ethylene
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0202322 - 4.0364082 - ÚOCHB 2012 CZ eng A - Abstract
Šebera, Jakub - Trantírek, L. - Tanaka, Y. - Sychrovský, Vladimír
Quantum chemistry study of an alternative pathaway of the glycosidic bond cleavage of 8-oxoguanosine.
Modeling Interactions in Biomolecules 5. Praha: Matfyzpress, 2011 - (Burda, J.). s. 56-56. ISBN 978-80-7378-180-4.
[Modeling Interactions in Biomolecules /5./. 04.09.2011-09.09.2011, Kutná Hora]
Institutional research plan: CEZ:AV0Z40550506
Keywords : glycosidic bond cleavage * DNA replication * DFT with the B3LYP functional
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0199657 - 5.0362720 - ÚOCHB 2012 ES eng A - Abstract
Šebera, Jakub - Trantírek, L. - Tanaka, T. - Sychrovský, Vladimír
DFT study of glycosidic bond cleavage of 8-oxoguanosine catalyzed by the human DNA repair protein hOGG1.
Ninth triennial congress of the world association of theoretical and computational chemists. Santiago de Compostela: -, 2011. PIII 090-PIII 090.
[Triennial congress of the world association of theoretical and computational chemists /9./. 17.07.2011-22.07.2011, Santiago de Compostela]
R&D Projects: GA ČR GAP205/10/0228
Institutional research plan: CEZ:AV0Z40550506
Keywords : 8-oxoguanosine * B3LYP * enzymatic catalysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0198963 - 6.0333135 - ÚOCHB 2010 RIV US eng J - Journal Article
Böhm, S. - Exner, Otto
Interaction of two functional groups through the benzene ring: Theory and experiment.
Journal of Computational Chemistry. Roč. 30, č. 7 (2009), s. 1069-1074. ISSN 0192-8651. E-ISSN 1096-987X
Institutional research plan: CEZ:AV0Z40550506
Keywords : B3LYP * benzene derivatives * enthalpy of formation * resonance
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.769, year: 2009
Permanent Link: http://hdl.handle.net/11104/0178200 - 7.0189356 - UMCH-V 20033311 BE eng A - Abstract
Toman, Petr - Nešpůrek, Stanislav - Jang, J. W. - Lee, C.E.
Poly[methyl(phenyl)silylene] ion-radical conformations calculated by B3LYP method.
Book of abstracts. Brussel: Vrije Universiteit Brussel, 2003. s. P192.
[International Conference on the Applications of Density Functional Theory in Chemistry and Physics /10./. 07.09.2003-12.09.2003, Brussels]
R&D Projects: GA ČR GP203/02/D074
Institutional research plan: CEZ:AV0Z4050913
Keywords : poly[methyl(phenyl)silylene] * ion-radical conformations * B3LYP method
Subject RIV: CH - Nuclear ; Quantum Chemistry
Permanent Link: http://hdl.handle.net/11104/0085177 - 8.0041087 - ÚOCHB 2007 RIV US eng J - Journal Article
Böhm, S. - Exner, Otto
Are calculated enthalpies of formation sometimes more reliable than experimental? A test on alkyl substituted benzoic acids.
[Jsou vypočtené slučovací enthalpie někdy spolehlivější než experimentální? Test na alkyl-substituovaných benzoových kyselinách.]
Journal of Computational Chemistry. Roč. 27, č. 5 (2006), s. 571-577. ISSN 0192-8651. E-ISSN 1096-987X
Institutional research plan: CEZ:AV0Z40550506
Keywords : B3LYP * benzoic acids * steric effect
Subject RIV: CC - Organic Chemistry
Impact factor: 4.893, year: 2006
Permanent Link: http://hdl.handle.net/11104/0134670