Search results
- 1.0448291 - ÚOCHB 2016 RIV US eng J - Journal Article
Andrushchenko, Valery - Benda, Ladislav - Páv, Ondřej - Dračínský, Martin - Bouř, Petr
Vibrational Properties of the Phosphate Group Investigated by Molecular Dynamics and Density Functional Theory.
Journal of Physical Chemistry B. Roč. 119, č. 33 (2015), s. 10682-10692. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA13-26526S; GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA ČR GA15-09072S
Grant - others:GA AV ČR(CZ) M200550902; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : DNA phosphate group * vibrational spectroscopy * spectra simulations * MD/DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.187, year: 2015
Permanent Link: http://hdl.handle.net/11104/0250030 - 2.0443246 - ÚOCHB 2016 RIV NL eng J - Journal Article
Wu, Tao - You, X. Z. - Bouř, Petr
Applications of chiroptical spectroscopy to coordination compounds.
Coordination Chemistry Reviews. Roč. 284, SI (2015), s. 1-18. ISSN 0010-8545. E-ISSN 1873-3840
R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105
Grant - others:GA AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : chirality * coordination compounds * chiroptical spectroscopy * new materials
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 12.994, year: 2015
Permanent Link: http://hdl.handle.net/11104/0246046 - 3.0435032 - ÚOCHB 2015 RIV US eng J - Journal Article
Andrushchenko, Valery - Padula, Daniele - Zhivotova, E. - Yamamoto, S. - Bouř, Petr
Magnetic Circular Dichroism of Porphyrin Lanthanide M3+ Complexes.
Chirality. Roč. 26, č. 10 (2014), s. 655-662. ISSN 0899-0042. E-ISSN 1520-636X
R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : magnetic circular dichroism * lanthanides * porphyrin complexes * density functional theory * sum over state computations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.886, year: 2014
Permanent Link: http://hdl.handle.net/11104/0239042 - 4.0434058 - ÚOCHB 2015 RIV DE eng J - Journal Article
Šebestík, Jaroslav - Bouř, Petr
Observation of Paramagnetic Raman Optical Activity of Nitrogen Dioxide.
Angewandte Chemie - International Edition. Roč. 53, č. 35 (2014), s. 9236-9239. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR GAP208/11/0105; GA ČR(CZ) GA14-00431S; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : angular momentum theory * nitrogen dioxide * paramagnetic gases * Raman optical activity * spectral simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 11.261, year: 2014
Permanent Link: http://hdl.handle.net/11104/0238386 - 5.0433378 - ÚOCHB 2015 RIV GB eng J - Journal Article
Štěpánek, Petr - Bouř, Petr
Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions.
Physical Chemistry Chemical Physics. Roč. 16, č. 38 (2014), s. 20639-20649. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200550902; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : magnetic circular dichroism * density functional theory * Raman optical activity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0237712 - 6.0429956 - ÚOCHB 2015 RIV US eng J - Journal Article
Kessler, Jiří - Kiederling, T. A. - Bouř, Petr
Arrangement of Fibril Side Chains Studied by Molecular Dynamics and Simulated Infrared and Vibrational Circular Dichroism Spectra.
Journal of Physical Chemistry B. Roč. 118, č. 24 (2014), s. 6937-6945. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:MŠMT(CZ) LM2010005; AV ČR(CZ) M200550902; MŠMT(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : insulin amyloid superstructures * DFT * VCD * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.302, year: 2014
Permanent Link: http://hdl.handle.net/11104/0234975 - 7.0429543 - ÚOCHB 2015 RIV US eng J - Journal Article
Yamamoto, S. - Furukawa, T. - Bouř, Petr - Ozaki, Y.
Solvated States of Poly-L-alanine alpha-Helix Explored by Raman Optical Activity.
Journal of Physical Chemistry A. Roč. 118, č. 20 (2014), s. 3655-3662. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : molecular property tensors * nuclear magnetic resonance * activity spectra
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.693, year: 2014
Permanent Link: http://hdl.handle.net/11104/0234689 - 8.0394880 - ÚOCHB 2014 RIV US eng J - Journal Article
Hudecová, Jana - Profant, V. - Novotná, P. - Baumruk, V. - Urbanová, M. - Bouř, Petr
CH Stretching Region: Computational Modeling of Vibrational Optical Activity.
Journal of Chemical Theory and Computation. Roč. 9, č. 7 (2013), s. 3096-3108. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : density-functional theory * circular-dichroism spectra * N-methyl acetamide * alpha-pinene * Raman
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223114 - 9.0392468 - ÚOCHB 2014 RIV US eng J - Journal Article
Li, X. - Hopmann, K. H. - Hudecová, Jana - Isaksson, J. - Novotná, J. - Stensen, W. - Andrushchenko, Valery - Urbanová, M. - Svendsen, J. S. - Bouř, Petr - Ruud, K.
Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods.
Journal of Physical Chemistry A. Roč. 117, č. 8 (2013), s. 1721-1736. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/10/0559; GA ČR GAP208/11/0105
Grant - others:Rada Programu interní podpory projektů mezinárodní spolupráce AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : density-functional theory * Raman optical activity * vibrational circular dichroism * residual dipolar couplings * crystal structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221321 - 10.0388661 - ÚOCHB 2013 RIV DE eng J - Journal Article
Standara, Stanislav - Kulhánek, P. - Marek, R. - Horníček, Jan - Bouř, Petr - Straka, Michal
Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene.
Theoretical Chemistry Accounts. Roč. 129, 3/5 (2011), s. 677-684. ISSN 1432-881X. E-ISSN 1432-2234
R&D Projects: GA ČR GA203/09/2037; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902; European Reintegration Grant(XE) 230955; European Community(XE) 205872
Institutional research plan: CEZ:AV0Z40550506
Keywords : Xe-129 NMR chemical shift * dynamical averaging * density functional theory * Breit-Pauli perturbation theory * relativistic effects
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.162, year: 2011
Permanent Link: http://hdl.handle.net/11104/0217658