Search results
- 1.0365128 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Kaminský, Jakub - Dvořáková, H. - Štursa, Jan - Moravcová, J.
Problems with a conformation assignment of aryl-substituted resorc[4]arenes.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 10 (2011), s. 1199-1222. ISSN 0010-0765
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : resorc[4]arenes * conformational analysis * NOE
Subject RIV: CC - Organic Chemistry
Impact factor: 1.283, year: 2011
Permanent Link: http://hdl.handle.net/11104/0200443 - 2.0352921 - ÚOCHB 2011 RIV US eng J - Journal Article
Andrushchenko, Valery - Bouř, Petr
Applications of the Cartesian Coordinate Tensor Transfer Technique in the Simulations of Vibrational Circular Dichroism Spectra of Oligonucleotides.
Chirality. Roč. 22, 1E (2010), E96-E114. ISSN 0899-0042. E-ISSN 1520-636X
R&D Projects: GA ČR GA203/01/0031; GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA4055104; GA AV ČR IAA400550702; GA AV ČR IAA400550701; GA ČR GAP208/10/0559
Institutional research plan: CEZ:AV0Z40550506
Keywords : vibrational circular dichroism * nucleic acids * peptides * ab initio
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.892, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192308 - 3.0348930 - ÚOCHB 2011 RIV DE eng J - Journal Article
Gauger, D. R. - Andrushchenko, Valery - Bouř, Petr - Pohle, W.
A spectroscopic method to estimate the binding potency of amphiphile assemblies.
Analytical and Bioanalytical Chemistry. Roč. 398, č. 2 (2010), s. 1109-1123. ISSN 1618-2642. E-ISSN 1618-2650
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA ČR GAP208/10/0559; GA AV ČR IAA400550702; GA AV ČR IAA400550701
Institutional research plan: CEZ:AV0Z40550506
Keywords : miccels * amphiphile assemblies * molecular dynamics * infrared spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.841, year: 2010
Permanent Link: http://hdl.handle.net/11104/0189312 - 4.0345980 - ÚOCHB 2011 RIV US eng J - Journal Article
Hudecová, J. - Kapitán, Josef - Baumruk, V. - Hammer, R. P. - Keiderling, T. A. - Bouř, Petr
Side Chain and Flexibility Contributions to the Raman Optical Activity Spectra of a Model Cyclic Hexapeptide.
Journal of Physical Chemistry A. Roč. 114, č. 28 (2010), s. 7642-7651. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Grant - others:GA UK(CZ) 126310
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman optical activity * ab initio * side chain * flexibility * peptide
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.732, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005964 - 5.0343343 - ÚOCHB 2011 RIV US eng J - Journal Article
Horníček, Jan - Dvořáková, H. - Bouř, Petr
Intramolecular Proton Transfer in Calixphyrin Derivatives.
Journal of Physical Chemistry A. Roč. 114, č. 10 (2010), s. 3649-3654. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : porphyrins * calixphyrin * hydrogen transfer * potential energy surface
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.732, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005910 - 6.0332547 - ÚOCHB 2010 RIV US eng J - Journal Article
Andrushchenko, Valery - Matějka, P. - Anderson, D. T. - Kaminský, Jakub - Horníček, Jan - Paulson, L. O. - Bouř, Petr
Solvent dependence of the N-methylacetamide structure and force field.
Journal of Physical Chemistry A. Roč. 113, č. 35 (2009), s. 9727-9736. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman spectroscopy * infrared * anharmonic
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005544 - 7.0328007 - ÚOCHB 2010 RIV GB eng J - Journal Article
Kabeláč, Martin - Hobza, Pavel - Špirko, Vladimír
The structure and vibrational dynamics of the pyrrole dimer.
Physical Chemistry Chemical Physics. Roč. 11, č. 20 (2009), s. 3885-3891. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA AV ČR IAA400550511; GA AV ČR IAA400550808; GA ČR GA203/06/0420; GA MŠMT LC512
Grant - others:GA ČR(CZ) GA203/06/0738
Program: GA
Institutional research plan: CEZ:AV0Z40550506
Keywords : pyrrole dimer * potential energy surface * vibrations * tunelling
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.116, year: 2009
Permanent Link: http://hdl.handle.net/11104/0174420 - 8.0327979 - ÚOCHB 2010 RIV GB eng J - Journal Article
Kabeláč, Martin - Hobza, Pavel - Špirko, Vladimír
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.
Physical Chemistry Chemical Physics. Roč. 11, č. 20 (2009), s. 3921-3926. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA AV ČR IAA400550511; GA AV ČR IAA400550808; GA ČR GA203/06/0420; GA MŠMT LC512
Grant - others:GA ČR(CZ) GA203/06/0738
Program: GA
Institutional research plan: CEZ:AV0Z40550506
Keywords : tryptophan * anharmonicity * harmonic frequencies * ab initio
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.116, year: 2009
Permanent Link: http://hdl.handle.net/11104/0174399 - 9.0326850 - ÚOCHB 2010 RIV US eng J - Journal Article
Kaminský, Jakub - Kapitán, Josef - Baumruk, V. - Bednárová, Lucie - Bouř, Petr
Interpretation of Raman and Raman Optical Activity Spectra of a Flexible Sugar Derivative, the Gluconic Acid Anion.
Journal of Physical Chemistry A. Roč. 113, č. 15 (2009), s. 3594-3601. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman optical activity * sugars * saccharides * gluconic acid * flexibility
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005310 - 10.0326807 - ÚOCHB 2010 RIV US eng J - Journal Article
Kubelka, J. - Bouř, Petr
Simulation of vibrational spectra of large molecules by arbitrary time propagation.
Journal of Chemical Theory and Computation. Roč. 5, č. 1 (2009), s. 200-207. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : vibrational spectra * harmonic approximation * Fourier techniques
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.804, year: 2009
Permanent Link: http://hdl.handle.net/11104/0173800