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The Journal of Chemical Physics|September 22, 2022
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simpleStefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, et al.
The Journal of Chemical Physics|March 3, 2007
Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parametersVille Weijo, Radovan Bast, Pekka Manninen, et al.
The Journal of Chemical Physics|October 2, 2009
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theoryMiroslav Ilias, Trond Saue, Thomas Enevoldsen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|January 29, 2008
Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT studyRadovan Bast, Andreas Hesselmann, Paweł Sałek, et al.
The Journal of Chemical Physics|November 10, 2018
Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited statesAvijit Shee, Trond Saue, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP|January 29, 2014
Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediatesErik Donovan Hedegård, Stefan Knecht, Ulf Ryde, et al.
Physical Chemistry Chemical Physics : PCCP|February 16, 2016
4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2Christopher South, Avijit Shee, Debashis Mukherjee, et al.
The Journal of Chemical Physics|May 17, 2020
Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theoryNanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn, et al.
The Journal of Chemical Physics|July 3, 2015
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiationNanna Holmgaard List, Joanna Kauczor, Trond Saue, et al.
The Journal of Chemical Physics|August 22, 2016
Electron correlation within the relativistic no-pair approximationAdel Almoukhalalati, Stefan Knecht, Hans Jørgen Aa Jensen, et al.
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