Search results
- 1.0352921 - 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 - 2.0194947 - UOCHB-X 20030255 RIV US eng J - Journal Article
Bouř, Petr - Keiderling, T. A.
Empirical modeling of the peptide amide I band IR intensity in water solution.
Journal of Chemical Physics. Roč. 119, č. 21 (2003), s. 11253-11262. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : modeling * peptide amide I band IR
Subject RIV: CC - Organic Chemistry
Impact factor: 2.950, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090617 - 3.0194757 - UOCHB-X 20030062 RIV US eng J - Journal Article
Bouř, Petr
Calculation of NMR chemical shifts for taxol and ŕ-pinene within the generalized gradient approximation.
International Journal of Quantum Chemistry. Roč. 91, - (2003), s. 277-283. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR GA203/01/0031; GA AV ČR IAA4055104
Institutional research plan: CEZ:AV0Z4055905
Keywords : DFT * generalized gradient approximation * LORG
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.171, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090428 - 4.0194575 - UOCHB-X 20020246 RIV NL eng J - Journal Article
Bouř, Petr
A cluster model of liquid water and its IR spectroscopic response.
Chemical Physics Letters. Roč. 365, - (2002), s. 82-88. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : liquid water
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.526, year: 2002
Permanent Link: http://hdl.handle.net/11104/0002776 - 5.0194572 - UOCHB-X 20020243 RIV US eng J - Journal Article
Andrushchenko, V. - Wieser, H. - Bouř, Petr
B-Z conformational transition of DNA monitored by vibrational circular dichroism. Ab initio interpretation of the experiment.
Journal of Physical Chemistry. B. Roč. 106, - (2002), s. 12623-12634. ISSN 1089-5647
R&D Projects: GA ČR GA203/01/0031; GA AV ČR IAA4055104
Institutional research plan: CEZ:AV0Z4055905
Keywords : vibrational circular dichroism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.611, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090247 - 6.0194406 - UOCHB-X 20020072 RIV US eng J - Journal Article
Bouř, Petr - Keiderling, T. A.
Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra.
Journal of Chemical Physics. Roč. 117, č. 9 (2002), s. 4126-4132. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : vibrational spectra
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.998, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090081 - 7.0194405 - UOCHB-X 20020071 RIV US eng J - Journal Article
Ruud, K. - Helgaker, T. - Bouř, Petr
Gauge-origin independent density-functional theory calculations of vibrational Raman optical activity.
Journal of Physical Chemistry A. Roč. 106, - (2002), s. 7448-7455. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : Raman optical activity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.765, year: 2002
Permanent Link: http://hdl.handle.net/11104/0002775 - 8.0194404 - UOCHB-X 20020070 RIV US eng J - Journal Article
Bouř, Petr - Sychrovský, Vladimír - Maloň, Petr - Hanzlíková, J. - Baumruk, V. - Pospíšek, Jan - Buděšínský, Miloš
Conformation of the dipeptide cyclo(L-Pro-L-Pro) monitored by the nuclear magnetic resonance and Raman optical activity spectra. Experimental and ab initio computational study.
Journal of Physical Chemistry A. Roč. 106, - (2002), s. 7321-7327. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : raman optical activity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.765, year: 2002
Permanent Link: http://hdl.handle.net/11104/0002774 - 9.0194401 - UOCHB-X 20020067 RIV US eng J - Journal Article
Bouř, Petr - Navrátilová, H. - Setnička, V. - Urbanová, M. - Volka, K.
(3 R ,4 S )-4-(4-fluorophenyl)-3-hydroxymethyl-1-methylpiperidine: conformation and structure monitoring by vibrational circular dichroism.
Journal of Organic Chemistry. Roč. 67, č. 1 (2002), s. 161-168. ISSN 0022-3263. E-ISSN 1520-6904
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : vibrational circular dichroism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.217, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090078 - 10.0194400 - UOCHB-X 20020066 RIV US eng J - Journal Article
Bouř, Petr - Kubelka, J. - Keiderling, T. A.
Ab initio quantum mechanical models of peptide helices and their vibrational spectra.
Biopolymers. Roč. 65, - (2002), s. 45-59. ISSN 0006-3525. E-ISSN 1097-0282
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : peptide secondary structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.372, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090077