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
235 2008 Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals S Komorovský, M Repiský, OL Malkina, VG Malkin
The Journal of chemical physics 132 (15), 154101, 2010
158 2010 Relativistic Four-Component DFT Calculations of 1 H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the … P Hrobárik, V Hrobáriková, F Meier, M Repiský, S Komorovský, M Kaupp
The Journal of Physical Chemistry A 115 (22), 5654-5659, 2011
141 2011 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
136 2020 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
100 2020 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
98 2015 Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure E Malkin, M Repiský, S Komorovský, P Mach, OL Malkina, VG Malkin
The Journal of Chemical Physics 134 (4), 044111, 2011
94 2011 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
92 2015 Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems S Komorovsky, M Repisky, K Ruud, OL Malkina, VG Malkin
The Journal of Physical Chemistry A 117 (51), 14209-14219, 2013
86 2013 Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework M Repiský, S Komorovský, OL Malkina, VG Malkin
Chemical Physics 356 (1-3), 236-242, 2009
78 2009 Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework M Repiský, S Komorovský, E Malkin, OL Malkina, VG Malkin
Chemical Physics Letters 488 (1-3), 94-97, 2010
74 2010 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
71 2016 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
71 2015 The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119 Sn Absolute Shielding E Malkin, S Komorovsky, M Repisky, TB Demissie, K Ruud
The Journal of Physical Chemistry Letters 4 (3), 459-463, 2013
70 2013 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
68 2017 Relativistic spin–orbit heavy atom on the light atom nmr chemical shifts: general trends across the periodic table explained J Vícha, S Komorovsky, M Repisky, R Marek, M Straka
Journal of Chemical Theory and Computation 14 (6), 3025-3039, 2018
64 2018 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
61 2016 Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of S Komorovský, M Repiský, OL Malkina, VG Malkin, I Malkin, M Kaupp
The Journal of chemical physics 124 (8), 084108, 2006
55 2006 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
48 2011 Relativistic calculations of nuclear magnetic resonance parameters M Repisky, S Komorovsky, R Bast, K Ruud
Gas phase NMR, 267-303, 2016
45 2016 