| 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, IM Ondík, M Kaupp The Journal of chemical physics 128, 104101, 2008 | 194 | 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, 154101, 2010 | 131 | 2010 |
| Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model P Hrobárik, V Hrobáriková, F Meier, M Repiský, S Komorovský, M Kaupp The Journal of Physical Chemistry A 115 (22), 5654-5659, 2011 | 111 | 2011 |
| A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: Highly modified halogenated dipeptides from Thuiaria breitfussi KŘ Hanssen, B Schuler, AJ Williams, TB Demissie, E Hansen, ... Angewandte Chemie International Edition 51 (49), 12238-12241, 2012 | 108 | 2012 |
| 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 | 74 | 2011 |
| 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 | 71 | 2015 |
| Four-Component Relativistic DFT Calculations of NMR Shielding Tensors for Paramagnetic Systems S Komorovsky, M Repisky, K Ruud, OL Malkina, VG Malkin The Journal of Physical Chemistry A 113, 14209-14219, 2013 | 69* | 2013 |
| 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, 980–991, 2015 | 66 | 2015 |
| 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 | 62 | 2010 |
| 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 | 62 | 2009 |
| The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding E Malkin, S Komorovsky, M Repisky, TB Demissie, K Ruud The Journal of Physical Chemistry Letters 4 (3), 459-463, 2013 | 61 | 2013 |
| ReSpect: Relativistic spectroscopy DFT program package M Repisky, S Komorovsky, M Kadek, L Konecny, U Ekstrom, E Malkin, ... The Journal of Chemical Physics 152, 184101, 2020 | 60* | 2020 |
| X-ray absorption resonances near L 2, 3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix M Kadek, L Konecny, B Gao, M Repisky, K Ruud Physical Chemistry Chemical Physics 17 (35), 22566-22570, 2015 | 56 | 2015 |
| 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 | 52 | 2015 |
| Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-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 | 48 | 2006 |
| 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 | 45 | 2017 |
| 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 | 41 | 2016 |
| Dismutational and Global‐Minimum Isomers of Heavier 1, 4‐Dimetallatetrasilabenzenes of Group 14 A Jana, V Huch, M Repisky, RJF Berger, D Scheschkewitz Angewandte Chemie International Edition 53 (13), 3514-3518, 2014 | 40 | 2014 |
| 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, 2018 | 37 | 2018 |
| 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 (3), 715-725, 2011 | 36 | 2011 |
Kenneth RuudHylleraas Centre for Quantum Molecular Sciences, University of Tromsř-The Arctic University ofVerified email at uit.no
