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The Journal of Physical Chemistry. A
|
November 21, 2014
Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po)
Roberto Di Remigio, Radovan Bast, Luca Frediani, et al.
The Journal of Chemical Physics
|
September 22, 2022
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Stefan 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 parameters
Ville 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 theory
Miroslav 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 study
Radovan 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 states
Avijit Shee, Trond Saue, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 29, 2014
Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates
Erik 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 UN2
Christopher 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 theory
Nanna 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 radiation
Nanna Holmgaard List, Joanna Kauczor, Trond Saue, et al.
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Search research articles
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Showing results (31-40 of 52) with videos related to
Sort By:
Page
of 6
The Journal of Physical Chemistry. A
|
November 21, 2014
Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po)
Roberto Di Remigio, Radovan Bast, Luca Frediani, et al.
The Journal of Chemical Physics
|
September 22, 2022
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Stefan 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 parameters
Ville 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 theory
Miroslav 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 study
Radovan 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 states
Avijit Shee, Trond Saue, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 29, 2014
Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates
Erik 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 UN2
Christopher 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 theory
Nanna 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 radiation
Nanna Holmgaard List, Joanna Kauczor, Trond Saue, et al.
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of 6