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The Journal of Physical Chemistry. A|December 5, 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 EffectsSebastian Gohr, Peter Hrobárik, Michal Repiský, et al.The Journal of Physical Chemistry. B|March 22, 2008
Solvent effects on the three-photon absorption of a symmetric charge-transfer moleculeNa Lin, Lara Ferrighi, Xian Zhao, et al.Journal of Chemical Theory and Computation|November 19, 2015
Cob(II)alamin: Relativistic DFT Analysis of the EPR ParametersTaye B Demissie, Michal Repisky, Hui Liu, et al.The Journal of Physical Chemistry. A|November 29, 2013
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systemsStanislav Komorovsky, Michal Repisky, Kenneth Ruud, et al.Physical Chemistry Chemical Physics : PCCP|June 10, 2010
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical studyFrederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, et al.Physical Chemistry Chemical Physics : PCCP|March 13, 2012
A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent proteinArnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Kenneth Ruud, et al.The Journal of Physical Chemistry. A|July 18, 2025
Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM ApproachJonas Vester, David Carrasco-Busturia, Kenneth Ruud, et al.The Journal of Chemical Physics|July 23, 2004
Calibration of the n-electron valence state perturbation theory approachRemco W A Havenith, Peter R Taylor, Celestino Angeli, et al.Journal of Chemical Theory and Computation|October 30, 2016
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical PropertiesLukas Konecny, Marius Kadek, Stanislav Komorovsky, et al.The Journal of Chemical Physics|January 5, 2017
Indirect NMR spin-spin coupling constants in diatomic alkali halidesMichał Jaszuński, Andrej Antušek, Taye B Demissie, et al.Pageof 19