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 - 3.0348972 - ÚOCHB 2011 RIV NL eng J - Journal Article
Profant, V. - Šafařík, Martin - Bouř, Petr - Baumruk, V.
Raman optical activity study of poly-L-proline chains of various lengths.
Spectroscopy-an International Journal. Roč. 201, 3/4 (2010), s. 213-217. ISSN 0712-4813
R&D Projects: GA ČR GA202/07/0732
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman optical activity * proline * conformation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.932, year: 2010
Permanent Link: http://hdl.handle.net/11104/0189344 - 4.0348930 - 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 - 5.0345980 - 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 - 6.0345973 - ÚOCHB 2011 RIV US eng J - Journal Article
Ivani, I. - Baumruk, V. - Bouř, Petr
A Fourier Transform Method for Generation of Anharmonic Vibrational Molecular Spectra.
Journal of Chemical Theory and Computation. Roč. 6, č. 7 (2010), s. 2095-2102. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : Fourier transformation * vibrational spectroscopy * diagonalization
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187124 - 7.0343343 - 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 - 8.0343108 - ÚOCHB 2011 RIV US eng J - Journal Article
Bednárová, Lucie - Bouř, Petr - Maloň, Petr
Vibrational and Electronic optical Activity of the Chiral Disulphide Group: Implications for Disulphide Bridge Conformation.
Chirality. Roč. 22, č. 5 (2010), s. 514-526. ISSN 0899-0042. E-ISSN 1520-636X
R&D Projects: GA ČR(CZ) GA203/07/1335; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : disulphide bridge * circular dichroism * vibrational optical activity * Raman optical activity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.892, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185661 - 9.0342841 - ÚOCHB 2011 RIV US eng J - Journal Article
Kapitán, J. - Dračínský, Martin - Kaminský, Jakub - Benda, Ladislav - Bouř, Petr
Theoretical Modeling of Magnesium Ion Imprints in the Raman Scattering of Water.
Journal of Physical Chemistry B. Roč. 114, č. 10 (2010), s. 3574-3582. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA202/07/0732; GA AV ČR IAA400550702; GA AV ČR IAA400550701; GA ČR GPP208/10/P356
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman spectroscopy * theoretical modelling * CPMD
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.603, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005891 - 10.0342839 - ÚOCHB 2011 RIV US eng J - Journal Article
Paulson, L. O. - Kaminský, Jakub - Anderson, D. T. - Bouř, Petr - Kubelka, J.
Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid.
Journal of Chemical Theory and Computation. Roč. 6, č. 3 (2010), s. 817-827. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA202/07/0732; GA AV ČR IAA400550702
Grant - others:CAREER(US) 0846140; AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : dipole moments * theoretical modelling * vibrational averaging
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185461