Search results
- 1.0450027 - ÚOCHB 2016 RIV GB eng J - Journal Article
Vícha, J. - Novotný, J. - Straka, Michal - Repisky, M. - Ruud, K. - Komorovsky, S. - Marek, R.
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches.
Physical Chemistry Chemical Physics. Roč. 17, č. 38 (2015), s. 24944-24955. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : NMR chemical shifts * transition metal complexes * relativistic effects * method calibration
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.449, year: 2015
http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04214c
Permanent Link: http://hdl.handle.net/11104/0251416 - 2.0392468 - 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 - 3.0377390 - ÚOCHB 2013 RIV US eng J - Journal Article
Hopmann, K. H. - Šebestík, Jaroslav - Novotná, J. - Stensen, W. - Urbanová, M. - Svenson, J. - Svendsen, J. S. - Bouř, Petr - Ruud, K.
Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy.
Journal of Organic Chemistry. Roč. 77, č. 2 (2012), s. 858-869. ISSN 0022-3263. E-ISSN 1520-6904
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Institutional research plan: CEZ:AV0Z40550506
Keywords : vibrational circular dichroism * Raman optical activity * absolute configuration * bioprospecting
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.564, year: 2012
Permanent Link: http://hdl.handle.net/11104/0209557 - 4.0377378 - ÚOCHB 2013 RIV US eng J - Journal Article
Li, X. - Hopmann, K. H. - Hudecová, Jana - Stensen, W. - Novotná, J. - Urbanová, M. - Svendsen, J. S. - Bouř, Petr - Ruud, K.
Absolute Configuration of a Cyclic Dipeptide Reflected in Vibrational Optical Activity: Ab Initio and Experimental Investigation.
Journal of Physical Chemistry A. Roč. 116, č. 10 (2012), s. 2554-2563. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : cyclic dipeptide * vibrational otpical activity * density functional theory * dispersion * electronic circular dichroism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.771, year: 2012
Permanent Link: http://hdl.handle.net/11104/0007004 - 5.0376935 - ÚOCHB 2013 RIV US eng J - Journal Article
Yamamoto, Shigeki - Li, X. - Ruud, K. - Bouř, Petr
Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy.
Journal of Chemical Theory and Computation. Roč. 8, č. 3 (2012), s. 977-985. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : raman optical-activity * circular-dichroism * polypeptides * conformational determination * density-functional theory
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.389, year: 2012
Permanent Link: http://hdl.handle.net/11104/0209216 - 6.0376366 - ÚOCHB 2013 RIV US eng J - Journal Article
Štěpánek, Petr - Andrushchenko, Valery - Ruud, K. - Bouř, Petr
Porphyrin Protonation Studied by Magnetic Circular Dichroism.
Journal of Physical Chemistry A. Roč. 116, č. 1 (2012), s. 778-783. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GAP208/11/0105; GA ČR GA203/09/2037; GA ČR GAP208/10/0559; GA MŠMT(CZ) LH11033
Institutional research plan: CEZ:AV0Z40550506
Keywords : magnetic circular dichroism (MCD) * TPPS * spectra simulations * porphyrin protonation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.771, year: 2012
Permanent Link: http://hdl.handle.net/11104/0006955 - 7.0360785 - ÚOCHB 2012 RIV US eng J - Journal Article
Hopmann, K. H. - Ruud, K. - Pecul, M. - Kudelski, A. - Dračínský, Martin - Bouř, Petr
Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra.
Journal of Physical Chemistry B. Roč. 115, č. 14 (2011), s. 4128-4137. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : raman optical activity * lactamide * solvent models
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006500 - 8.0194405 - 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