Michal Repisky
Michal Repisky
Hylleraas Centre for Quantum Molecular Sciences, University of Tromsř, Norway
Email verificata su uit.no - Home page
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Citata da
Anno
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
1772008
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
1212010
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
1082011
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
982012
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
672011
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
622015
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
60*2013
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
602013
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
582010
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
572009
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
552015
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
472006
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
422015
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
402015
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
392017
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
362011
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
352014
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
312016
Relativistic Calculations of Nuclear Magnetic Resonance Parameters
M Repisky, S Komorovsky, R Bast, K Ruud
Gas Phase NMR, 267-303, 2016
302016
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
292018
Il sistema al momento non puň eseguire l'operazione. Riprova piů tardi.
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