List of works - Stanislav Komorovsky

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

Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I).

scientific article published on October 2015

Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties

scientific article published on 28 October 2016

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

Communication: The absolute shielding scales of oxygen and sulfur revisited

scientific article published on March 2015

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

scientific article published in January 2011

Electron-Spin Structure and Metal–Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts

scientific article published on 14 December 2018

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

scientific article published on 9 February 2015

Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes

Four-Component Relativistic DFT Calculations of (13)C Chemical Shifts of Halogenated Natural Substances

scientific article published on 6 November 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 Effects.

scientific article published on 4 December 2015

Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides

scientific article published on 15 July 2015

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations.

scientific article published in June 2019

Four-component relativistic chemical shift calculations of halogenated organic compounds

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

scientific article published on 10 December 2013

Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts

Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

scientific article published on 01 November 2019

Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

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

scientific article published in April 2010

General build up of K+ basis and K+2 matrix in the diagonalization approach. Determination of Kramers configuration state functions

How does relativity affect magnetically induced currents?

scientific article published on 01 September 2015

Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines.

scientific article published on 29 November 2017

Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants

scientific article published on 08 August 2011

Indirect NMR spin-spin coupling constants in diatomic alkali halides

scientific article published on December 2016

Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes

scientific article published on 13 July 2018

Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations

scientific article published on 05 July 2016

Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling.

scientific article published on 6 July 2017

New quantum number for the many-electron Dirac-Coulomb Hamiltonian ⬇️

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

ReSpect: Relativistic spectroscopy DFT program package

scientific article published on 01 May 2020

Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2- and [IrF6 ]2.

scientific article

Relativistic Four-Component DFT Calculations of1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model

scientific article (publication date: 9 June 2011)

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

scientific article published on 23 June 2020

Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained

scientific article published on 20 April 2018

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

Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations