Vladimir G. Malkin

Overview

Best Publications

• Calculation of NMR and EPR parameters : theory and applications

  Martin Kaupp;Michael Bühl;Vladimir G. Malkin

  897
  Citations

• NUCLEAR MAGNETIC RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY FUNCTIONAL PERTURBATION THEORY

  Vladimir G. Malkin;Olga L. Malkina;Mark E. Casida;Dennis R. Salahub

  616
  Citations

• The DFT route to NMR chemical shifts

  Michael Bühl;Martin Kaupp;Olga L. Malkina;Vladimir G. Malkin

  345
  Citations

• How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds

  Martin Kaupp;Olga L. Malkina;Vladimir G. Malkin;Pekka Pyykkö

  321
  Citations

• Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

  Olga L. Malkina;Juha Vaara;Bernd Schimmelpfennig;Markéta Munzarová

  319
  Citations

• 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 equationa)

  Stanislav Komorovský;Michal Repiský;Olga L. Malkina;Vladimir G. Malkin

  298
  Citations

• Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

  Hans Benedict;Ilja G. Shenderovich;Olga L. Malkina;Vladimir G. Malkin

  256
  Citations

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

  Martin Kaupp;Roman Reviakine;Olga L. Malkina;Alexei Arbuznikov

  253
  Citations

• Calculation of spin—spin coupling constants using density functional theory

  Vladimir G. Malkin;Olga L. Malkina;Dennis R. Salahub

  242
  Citations

• Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results

  Olga L. Malkina;Dennis R. Salahub;Vladimir G. Malkin

  211
  Citations

• Calculations of NMR shielding constants by uncoupled density functional theory

  V.G. Malkin;O.L. Malkina;D.R. Salahub

  208
  Citations

• Spin-orbit correction to NMR shielding constants from density functional theory

  Vladimir G. Malkin;Olga L. Malkina;Dennis R. Salahub

  185
  Citations

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

  Stanislav Komorovský;Michal Repiský;Olga L. Malkina;Vladimir G. Malkin

  157
  Citations

• The hyperfine structures of small radicals from density functional calculations

  Leif A. Eriksson;Olga L. Malkina;Vladimir G. Malkin;Dennis R. Salahub

  155
  Citations

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

  Peter Hrobárik;Roman Reviakine;Alexei V. Arbuznikov;Olga L. Malkina

  151
  Citations

• The calculation of NMR and ESR spectroscopy parameters using density functional theory

  Vladimir G. Malkin;Olga L. Malkina;Olga L. Malkina;Leif A. Eriksson;Dennis R. Salahub;Dennis R. Salahub

  151
  Citations

• Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials

  Juha Vaara;Olga L. Malkina;Hermann Stoll;Vladimir G. Malkin

  146
  Citations

• Calculations of NMR shielding constants beyond uncoupled density functional theory. IGLO approach

  V.G. Malkin;O.L. Malkina;D.R. Salahub

  141
  Citations

• Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation

  Martin Kaupp;Martin Kaupp;Olga L. Malkin;Vladimir G. Malkin

  136
  Citations

• Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

  O.L. Malkina;B. Schimmelpfennig;M. Kaupp;B.A. Hess

  134
  Citations

• ReSpect: Relativistic spectroscopy DFT program package.

  Michal Repisky;Stanislav Komorovsky;Marius Kadek;Lukas Konecny

  124
  Citations