List of works - Michal Repisky

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides fromThuiaria breitfussi

scientific article published on 26 October 2012

A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides

scientific article published on 01 July 2012

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

Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy

scientific article published in 2023

Communication: The absolute shielding scales of oxygen and sulfur revisited

scientific article published on March 2015

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

scientific article published on 6 November 2008

Dismutational and global-minimum isomers of heavier 1,4-dimetallatetrasilabenzenes of Group 14.

scientific article published on 26 February 2014

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 four-component relativistic DFT studies of tungsten carbonyl complexes

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

scientific article published on 23 November 2020

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 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

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

scientific article published on 08 February 2021

How does relativity affect magnetically induced currents?

scientific article published on 01 September 2015

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

scientific article published on 09 August 2021

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 NMR spin-spin coupling constants in diatomic alkali halides

scientific article published on December 2016

Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians

scientific article published in 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

NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei

scientific article published on 01 April 2020

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

Probing structure in the polymorphic domain of the L-enantiomer of N-benzoyl-phenylalanine by means of 2D solid-state NMR spectroscopy and DFT calculations

scientific article published in December 2005

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 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