Articles with public access mandates - Trond SaueLearn more
Not available anywhere: 1
Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study
D Sulzer, P Norman, T Saue
Molecular Physics 110 (19-20), 2535-2541, 2012
Mandates: Swedish Research Council
Available somewhere: 24
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 2020
Mandates: German Research Foundation, Villum Foundation, Netherlands Organisation for …
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
S Knecht, S Fux, R van Meer, L Visscher, M Reiher, T Saue
Theoretical Chemistry Accounts 129, 631-650, 2011
Mandates: Swiss National Science Foundation
Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling
A Shee, L Visscher, T Saue
The Journal of Chemical Physics 145 (18), 2016
Mandates: Department of Science & Technology, India
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
NH List, J Kauczor, T Saue, HJA Jensen, P Norman
The Journal of chemical physics 142 (24), 2015
Mandates: Danish Council for Independent Research, Swedish Research Council
Linear complex polarization propagator in a four-component Kohn–Sham framework
S Villaume, T Saue, P Norman
The Journal of chemical physics 133 (6), 2010
Mandates: Swedish Research Council
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
A Sunaga, M Salman, T Saue
The Journal of Chemical Physics 157 (16), 2022
Mandates: European Commission, Agence Nationale de la Recherche
A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
A Shee, S Knecht, T Saue
Physical Chemistry Chemical Physics 17 (16), 10978-10986, 2015
Mandates: Department of Science & Technology, India
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
S Knecht, M Repisky, HJA Jensen, T Saue
The Journal of Chemical Physics 157 (11), 2022
Mandates: European Commission, Research Council of Norway
Atoms and molecules in soft confinement potentials
LF Pašteka, T Helgaker, T Saue, D Sundholm, HJ Werner, M Hasanbulli, ...
Molecular Physics 118 (19-20), e1730989, 2020
Mandates: Academy of Finland, Research Council of Norway
Rotationally averaged linear absorption spectra beyond the electric-dipole approximation
NH List, T Saue, P Norman
Molecular Physics 115 (1-2), 63-74, 2017
Mandates: Knut and Alice Wallenberg Foundation, Swedish Research Council
4-Component relativistic calculations of L 3 ionization and excitations for the isoelectronic species UO 2 2+, OUN+ and UN 2
C South, A Shee, D Mukherjee, AK Wilson, T Saue
Physical Chemistry Chemical Physics 18 (31), 21010-21023, 2016
Mandates: US National Science Foundation, US Department of Energy, Department of …
Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X …
R Di Remigio, R Bast, L Frediani, T Saue
The Journal of Physical Chemistry A 119 (21), 5061-5077, 2014
Mandates: Research Council of Norway
Theoretical 57 Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates
ED Hedegård, S Knecht, U Ryde, J Kongsted, T Saue
Physical Chemistry Chemical Physics 16 (10), 4853-4863, 2014
Mandates: Danish Council for Technology and Innovation
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
A Sunaga, T Saue
Molecular Physics 119 (21-22), e1974592, 2021
Mandates: US Department of Energy, Agence Nationale de la Recherche
Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
NH List, TRL Melin, M van Horn, T Saue
The Journal of chemical physics 152 (18), 2020
Mandates: US Department of Energy, Villum Foundation, Carlsberg Foundation DK
Nuclear size effects in vibrational spectra
A Almoukhalalati, A Shee, T Saue
Physical Chemistry Chemical Physics 18 (22), 15406-15417, 2016
Mandates: Department of Science & Technology, India
Four-component damped density functional response theory study of UV/Vis absorption spectra and phosphorescence parameters of group 12 metal-substituted porphyrins
T Fransson, T Saue, P Norman
Journal of Chemical Theory and Computation 12 (5), 2324-2334, 2016
Mandates: Swedish Research Council
Charge conjugation symmetry in the finite basis approximation of the Dirac equation
M Salman, T Saue
Symmetry 12 (7), 1121, 2020
Mandates: Agence Nationale de la Recherche
Probing chirality across the electromagnetic spectrum with the full semi-classical light–matter interaction
M van Horn, T Saue, NH List
The Journal of Chemical Physics 156 (5), 2022
Mandates: Carlsberg Foundation DK
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