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The Journal of Chemical Physics
|
July 21, 2004
The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories
Lea Thøgersen, Jeppe Olsen, Danny Yeager, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 4, 2008
A ground-state-directed optimization scheme for the Kohn-Sham energy
Stinne Høst, Branislav Jansík, Jeppe Olsen, et al.
Chemical Reviews
|
January 13, 2012
Recent advances in wave function-based methods of molecular-property calculations
Trygve Helgaker, Sonia Coriani, Poul Jørgensen, et al.
The Journal of Chemical Physics
|
August 24, 2015
Coupled-cluster theory for atoms and molecules in strong magnetic fields
Stella Stopkowicz, Jürgen Gauss, Kai K Lange, et al.
Journal of Chemical Theory and Computation
|
December 23, 2024
Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective
Andrew M Wibowo-Teale, Bang C Huynh, Trygve Helgaker, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 27, 2015
Geometry of the magic number H(+)(H2O)21 water cluster by proxy
Mauritz Johan Ryding, Róbert Izsák, Patrick Merlot, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 22, 2009
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy
Branislav Jansík, Stinne Høst, Mikael P Johansson, et al.
The Journal of Chemical Physics
|
January 17, 2013
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Andrew M Teale, Ola B Lutnæs, Trygve Helgaker, et al.
The Journal of Chemical Physics
|
July 16, 2021
Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields
Laurens D M Peters, Tanner Culpitt, Laurenz Monzel, et al.
The Journal of Chemical Physics
|
June 10, 2019
GW quasiparticle energies of atoms in strong magnetic fields
Christof Holzer, Andrew M Teale, Florian Hampe, et al.
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of 12
Search research articles
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Showing results (71-80 of 117) with videos related to
Sort By:
Page
of 12
The Journal of Chemical Physics
|
July 21, 2004
The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories
Lea Thøgersen, Jeppe Olsen, Danny Yeager, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 4, 2008
A ground-state-directed optimization scheme for the Kohn-Sham energy
Stinne Høst, Branislav Jansík, Jeppe Olsen, et al.
Chemical Reviews
|
January 13, 2012
Recent advances in wave function-based methods of molecular-property calculations
Trygve Helgaker, Sonia Coriani, Poul Jørgensen, et al.
The Journal of Chemical Physics
|
August 24, 2015
Coupled-cluster theory for atoms and molecules in strong magnetic fields
Stella Stopkowicz, Jürgen Gauss, Kai K Lange, et al.
Journal of Chemical Theory and Computation
|
December 23, 2024
Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective
Andrew M Wibowo-Teale, Bang C Huynh, Trygve Helgaker, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 27, 2015
Geometry of the magic number H(+)(H2O)21 water cluster by proxy
Mauritz Johan Ryding, Róbert Izsák, Patrick Merlot, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 22, 2009
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy
Branislav Jansík, Stinne Høst, Mikael P Johansson, et al.
The Journal of Chemical Physics
|
January 17, 2013
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Andrew M Teale, Ola B Lutnæs, Trygve Helgaker, et al.
The Journal of Chemical Physics
|
July 16, 2021
Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields
Laurens D M Peters, Tanner Culpitt, Laurenz Monzel, et al.
The Journal of Chemical Physics
|
June 10, 2019
GW quasiparticle energies of atoms in strong magnetic fields
Christof Holzer, Andrew M Teale, Florian Hampe, et al.
Page
of 12