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The Journal of Chemical Physics|July 12, 2012
A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanidesArtur Wodyński, Michal Repiský, Magdalena Pecul
The Journal of Chemical Physics|April 29, 2010
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitalsStanislav Komorovský, Michal Repiský, Olga L Malkina, et al.
The Journal of Physical Chemistry. A|December 5, 2015
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit EffectsSebastian Gohr, Peter Hrobárik, Michal Repiský, et al.
The Journal of Physical Chemistry. A|May 20, 2011
Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens modelPeter Hrobárik, Veronika Hrobáriková, Florian Meier, et al.
Dalton Transactions (Cambridge, England : 2003)|January 6, 2009
Dinuclear fluoro-peroxovanadium(v) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studiesJana Chrappová, Peter Schwendt, Michal Sivák, et al.
The Journal of Chemical Physics|February 2, 2011
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structureElena Malkin, Michal Repiský, Stanislav Komorovský, et al.
Journal of Computational Chemistry|July 5, 2014
Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic schemeMarcela Hrdá, Tomáš Kulich, Michal Repiský, et al.
The Journal of Chemical Physics|March 4, 2006
Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensorStanislav Komorovský, Michal Repiský, Olga L Malkina, et al.
The Journal of Chemical Physics|March 19, 2008
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 equationStanislav Komorovský, Michal Repiský, Olga L Malkina, et al.
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