Vladimir G. Malkin

Institute of Chemistry of the Slovak Academy of Sciences — SK

Chemistry · Physical Sciences

45h-index8.0kcitations107works1.02yr avg
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Research Topics

Advanced NMR Techniques and Applications(56), Advanced Chemical Physics Studies(53), Magnetism in coordination complexes(22), Molecular spectroscopy and chirality(21), Electron Spin Resonance Studies(14)

Publications106 total

X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
The Journal of Physical Chemistry A·2025· 2 citedOpen Access
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
arXiv (Cornell University)·2025Open Access
Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin–Spin Coupling: General Approaches Applied to Complex <i>J</i><sub>PP</sub> and <i>J</i><sub>PSe</sub> Scalar Couplings
Journal of the American Chemical Society·2022· 17 citedOpen Access
Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin–spin coupling and EPR hyperfine structure
Physical Chemistry Chemical Physics·2022· 5 citedOpen Access
ReSpect: Relativistic spectroscopy DFT program package
The Journal of Chemical Physics·2020· 134 citedOpen Access
Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways
The Journal of Physical Chemistry A·2017· 5 cited
Energy anisotropy as a function of the direction of spin magnetization for a doublet system
The Journal of Chemical Physics·2016· 2 cited
Calculations of the EPR <b>g</b>-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Molecular Physics·2016· 16 citedOpen Access
Calculations of the EPR <b>g</b>-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Figshare·2016Open Access
Visualization of the four-component g-tensor density as a three-dimensional function
Chemical Physics Letters·2015· 1 cited
Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel
The Journal of Chemical Physics·2015· 16 citedOpen Access
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
Journal of Chemical Theory and Computation·2015· 88 citedOpen Access
Implementation of the diagonalization‐free algorithm in the self‐consistent field procedure within the four‐component relativistic scheme
Journal of Computational Chemistry·2014· 10 cited
Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems
The Journal of Physical Chemistry A·2013· 67 cited
Indirect Nuclear <sup>15</sup>N–<sup>15</sup>N Scalar Coupling through a Hydrogen Bond: Dependence on Structural Parameters Studied by Quantum Chemistry Tools
The Journal of Physical Chemistry A·2013· 6 cited
Fully relativistic calculations of NMR and EPR parameters in the framework of the matrix Dirac-Kohn-Sham equation
AIP conference proceedings·2012· 1 cited
Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?
The Journal of Chemical Physics·2011· 11 citedOpen Access
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
The Journal of Chemical Physics·2011· 86 cited
CCDC 731951: Experimental Crystal Structure Determination
The Cambridge Structural Database·2011Open Access
CCDC 731952: Experimental Crystal Structure Determination
The Cambridge Structural Database·2011Open Access
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Frequent Co-authors

Olga L. Malkina(47), Martin Kaupp(24), Dennis R. Salahub(15), Stanislav Komorovský(9), Michal Repiský(9), Irina Malkin Ondík(6), Roman Reviakine(5), Alexei V. Arbuznikov(4), Leif A. Eriksson(4), Elena Malkin(4), Juha Vaara(3), Bernd Schimmelpfennig(3), Kenneth Ruud(3), Michæl Bühl(2), Marius Kadek(2), Lukas Konecny(2), Olga L. Malkin(2), Christian Remenyi(2), Paul von Ragué Schleyer(1), Haijun Jiao(1)