Articles with public access mandates - Stanislav KomorovskyLearn more
Not available anywhere: 2
Four‐Component Relativistic DFT Calculations of 13C Chemical Shifts of Halogenated Natural Substances
G Casella, A Bagno, S Komorovsky, M Repisky, G Saielli
Chemistry–A European Journal 21 (51), 18834-18840, 2015
Mandates: Research Council of Norway, Government of Italy
NMR Spin–Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory—Analysis and Visualization
S Komorovsky, K Jakubowska, P Świder, M Repisky, M Jaszuński
The Journal of Physical Chemistry A 124 (25), 5157-5169, 2020
Mandates: Research Council of Norway
Available somewhere: 33
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham …
S Komorovský, M Repiský, OL Malkina, VG Malkin, I Malkin Ondík, ...
The Journal of chemical physics 128 (10), 104101, 2008
Mandates: German Research Foundation
Relativistic heavy-neighbor-atom effects on nmr shifts: concepts and trends across the periodic table
J Vı́cha, J Novotny, S Komorovsky, M Straka, M Kaupp, R Marek
Chemical Reviews 120 (15), 7065-7103, 2020
Mandates: German Research Foundation
ReSpect: Relativistic spectroscopy DFT program package
M Repisky, S Komorovsky, M Kadek, L Konecny, U Ekström, E Malkin, ...
The Journal of Chemical Physics 152 (18), 184101, 2020
Mandates: Research Council of Norway
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
J Vícha, J Novotný, M Straka, M Repisky, K Ruud, S Komorovsky, R Marek
Physical Chemistry Chemical Physics 17 (38), 24944-24955, 2015
Mandates: Research Council of Norway
Excitation energies from real-time propagation of the four-component Dirac–Kohn–Sham equation
M Repisky, L Konecny, M Kadek, S Komorovsky, OL Malkin, VG Malkin, ...
Journal of chemical theory and computation 11 (3), 980-991, 2015
Mandates: European Commission, Research Council of Norway
Interpreting the paramagnetic NMR spectra of potential Ru (III) metallodrugs: Synergy between experiment and relativistic DFT calculations
J Novotný, M Sojka, S Komorovsky, M Nečas, R Marek
Journal of the American Chemical Society 138 (27), 8432-8445, 2016
Mandates: Research Council of Norway
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition …
S Gohr, P Hrobarik, M Repisky, S Komorovsky, K Ruud, M Kaupp
The Journal of Physical Chemistry A 119 (51), 12892-12905, 2015
Mandates: German Research Foundation, European Commission, Research Council of Norway
Linking the character of the metal–ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin–orbit coupling
J Novotný, J Vícha, PL Bora, M Repisky, M Straka, S Komorovsky, ...
Journal of Chemical Theory and Computation 13 (8), 3586-3601, 2017
Mandates: Research Council of Norway
Acceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties
L Konecny, M Kadek, S Komorovsky, OL Malkina, K Ruud, M Repisky
Journal of Chemical Theory and Computation 12 (12), 5823-5833, 2016
Mandates: European Commission, Research Council of Norway
Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of -tensor and hyperfine tensor
S Komorovský, M Repiský, OL Malkina, VG Malkin, I Malkin, M Kaupp
The Journal of chemical physics 124 (8), 084108, 2006
Mandates: German Research Foundation
Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods
P Hrobárik, M Repiský, S Komorovský, V Hrobáriková, M Kaupp
Theoretical Chemistry Accounts 129, 715-725, 2011
Mandates: German Research Foundation
Relativistic calculations of nuclear magnetic resonance parameters
M Repisky, S Komorovsky, R Bast, K Ruud
Gas phase NMR, 267-303, 2016
Mandates: Research Council of Norway
Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
JK Desmarais, S Komorovsky, JP Flament, A Erba
The Journal of Chemical Physics 154 (20), 204110, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed-and open-shell systems
S Komorovsky, PJ Cherry, M Repisky
The Journal of chemical physics 151 (18), 184111, 2019
Mandates: Research Council of Norway
Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin–Rotation Constants: Relativistic Effects in p-Block Hydrides
S Komorovsky, M Repisky, E Malkin, TB Demissie, K Ruud
Journal of Chemical Theory and Computation 11 (8), 3729-3739, 2015
Mandates: European Commission, Research Council of Norway
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
RD Remigio, M Repisky, S Komorovsky, P Hrobarik, L Frediani, K Ruud
Molecular Physics 115 (1-2), 214-227, 2017
Mandates: German Research Foundation, Research Council of Norway
Communication: The absolute shielding scales of oxygen and sulfur revisited
S Komorovsky, M Repisky, E Malkin, K Ruud, J Gauss
The Journal of Chemical Physics 142 (9), 091102, 2015
Mandates: German Research Foundation, Research Council of Norway
Resolution-of-identity accelerated relativistic two-and four-component electron dynamics approach to chiroptical spectroscopies
L Konecny, M Kadek, S Komorovsky, K Ruud, M Repisky
The Journal of Chemical Physics 149 (20), 204104, 2018
Mandates: Research Council of Norway
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