List of works - Vladimir G Malkin

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 equation

scientific article published in March 2008

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

scientific article published on 01 June 2002

Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

scientific article published on 7 August 2006

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

scientific article published on 01 January 2007

Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects

scientific article published in March 2002

Dinuclear fluoro-peroxovanadium(v) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies

scientific article published on 6 November 2008

Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure

scientific article published in January 2011

Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation

scientific article published on 9 February 2015

Experimental and theoretical 31P and 77Se nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide

scientific article published on 01 January 2000

Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems

scientific article published on 10 December 2013

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals

scientific article published in April 2010

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme.

scientific article published on 4 July 2014

Indirect nuclear 15N-15N scalar coupling through a hydrogen bond: dependence on structural parameters studied by quantum chemistry tools

scientific article published on 16 September 2013

Interpretation of indirect nuclear spin-spin couplings in isomers of adenine: novel approach to analyze coupling electron deformation density using localized molecular orbitals

scientific article published in June 2010

Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

scientific article published on 01 February 2011

Quantum chemical investigation of hyperfine coupling constants on first coordination sphere water molecule of gadolinium(III) aqua complexes.

scientific article

ReSpect: Relativistic spectroscopy DFT program package

scientific article published on 01 May 2020

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

scientific article published in March 2015

Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor

scientific article published in February 2006

Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model

scientific article published on 4 August 2006

Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways

scientific article published on 14 April 2017

Visualization of nuclear spin-spin coupling pathways by real-space functions

scientific article published on 01 September 2003

List of works by Vladimir G Malkin