Search results
- 1.0395025 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kaminský, Jakub - Buděšínský, Miloš - Taubert, S. - Bouř, Petr - Straka, Michal
Fullerene C-70 characterization by C-13 NMR and the importance of the solvent and dynamics in spectral simulations.
Physical Chemistry Chemical Physics. Roč. 15, č. 23 (2013), s. 9223-9230. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA13-03978S; GA ČR GPP208/10/P356; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033; GA ČR GA203/09/2037
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : fullerene * NMR * simulations * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.198, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223185 - 2.0394693 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Kaminský, Jakub - Sauer, S. P. A.
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
Magnetic Resonance in Chemistry. Roč. 51, č. 8 (2013), s. 482-489. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA ČR GPP208/10/P356
Institutional support: RVO:61388963
Keywords : isotropic nuclear magnetic shielding * CBS * CCSD(T) * pcS-2 * aug-cc-pVTZ-J * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.559, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223096 - 3.0382766 - ÚOCHB 2013 RIV NL eng J - Journal Article
Broda, M. A. - Buczek, A. - Kupka, T. - Kaminský, Jakub
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit.
Vibrational Spectroscopy. Roč. 63, Nov (2012), s. 432-439. ISSN 0924-2031. E-ISSN 1873-3697
R&D Projects: GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : complete basis set limit * anharmonic vibrational frequencies * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.747, year: 2012
Permanent Link: http://hdl.handle.net/11104/0212891 - 4.0377037 - ÚOCHB 2013 RIV US eng J - Journal Article
Kupka, T. - Nieradka, M. - Stachów, M. - Pluta, T. - Nowak, P. - Kjaer, H. - Kongsted, J. - Kaminský, Jakub
Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules.
Journal of Physical Chemistry A. Roč. 116, č. 14 (2012), s. 3728-3738. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.771, year: 2012
Permanent Link: http://hdl.handle.net/11104/0006977 - 5.0376251 - ÚOCHB 2013 RIV US eng J - Journal Article
Yamamoto, Shigeki - Kaminský, Jakub - Bouř, Petr
Structure and Vibrational Motion of Insulin from Raman Optical Activity Spectra.
Analytical Chemistry. Roč. 84, č. 5 (2012), s. 2440-2451. ISSN 0003-2700. E-ISSN 1520-6882
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033; GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : raman optical activity * insulin * molecular modelling
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.695, year: 2012
Permanent Link: http://hdl.handle.net/11104/0208706 - 6.0365128 - 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 - 7.0359110 - ÚOCHB 2012 RIV US eng J - Journal Article
Kaminský, Jakub - Kubelka, J. - Bouř, Petr
Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution.
Journal of Physical Chemistry A. Roč. 115, č. 9 (2011), s. 1734-1742. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : circular dichroism * DFT * transition dipole coupling
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006425 - 8.0359011 - ÚOCHB 2012 RIV US eng J - Journal Article
Kaminský, Jakub - Bouř, Petr - Kubelka, J.
Simulations of the Temperature Dependence of Amide I Vibration.
Journal of Physical Chemistry A. Roč. 115, č. 1 (2011), s. 30-34. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356
Grant - others:AV ČR(CZ) M200550902; NSF(US) CAREER 0846140
Institutional research plan: CEZ:AV0Z40550506
Keywords : IR * peptides * simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006418 - 9.0343973 - ÚOCHB 2011 RIV US eng J - Journal Article
Kaminský, Jakub - Raich, I. - Tomčáková, K. - Bouř, Petr
Conformational Behavior of Simple Furanosides Studied by Optical Rotation.
Journal of Computational Chemistry. Roč. 31, č. 11 (2010), s. 2213-2224. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : optical rotation * DFT * furanosides
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.050, year: 2010
Permanent Link: http://hdl.handle.net/11104/0186320 - 10.0342841 - 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