Jakub Kaminsky

Dr. Jakub Kaminsky

orcid

Research Focus & Metrics

Academic Career Length

23Years (2004-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

View All Publications
31 March 2010 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
Teobald KupkaTeobald Kupka
Teobald Kupka
MSMichał Stachów
Michał Stachów
MNMarzena Nieradka
Marzena Nieradka
JKJakub Kaminsky
Jakub Kaminsky
TPTadeusz Pluta
Tadeusz Pluta

18 August 2007 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
JKJakub Kaminsky
Jakub Kaminsky
FJFrank Jensen
Frank Jensen

5 August 2013 in The Journal of Physical Chemistry Letters
Verified
Journal Article
Closed access
VPVáclav Parchaňský
Václav Parchaňský
JKJosef Kapitán
Josef Kapitán
JKJakub Kaminsky
Jakub Kaminsky
JŠJaroslav Šebestík
Jaroslav Šebestík
PBPetr Bouř
Petr Bouř

29 March 2012 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
Teobald KupkaTeobald Kupka
Teobald Kupka
MNMarzena Nieradka
Marzena Nieradka
MSMichał Stachów
Michał Stachów
TPTadeusz Pluta
Tadeusz Pluta
PNPiotr Nowak
Piotr Nowak
JKJakub Kaminsky
Jakub Kaminsky

21 January 2012 in Analytical Chemistry
Verified
Journal Article
Closed access
SYShigeki Yamamoto
Shigeki Yamamoto
JKJakub Kaminsky
Jakub Kaminsky
PBPetr Bouř
Petr Bouř

5 March 2009 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
MDMartin Dracinsky
Martin Dracinsky
JKJakub Kaminsky
Jakub Kaminsky
PBPetr Bouř
Petr Bouř
Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.