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The Journal of Chemical Physics
|
October 9, 2017
Connections between variation principles at the interface of wave-function and density-functional theories
Tom J P Irons, James W Furness, Matthew S Ryley, et al.
The Journal of Chemical Physics
|
February 12, 2015
Analytic cubic and quartic force fields using density-functional theory
Magnus Ringholm, Dan Jonsson, Radovan Bast, et al.
The Journal of Chemical Physics
|
January 9, 2025
Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function
Andreas Erbs Hillers-Bendtsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, et al.
The Journal of Chemical Physics
|
July 13, 2005
Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
Antonio Rizzo, Chiara Cappelli, Branislav Jansík, et al.
The Journal of Chemical Physics
|
April 28, 2007
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
Sonia Coriani, Stinne Høst, Branislav Jansík, et al.
Science Advances
|
April 24, 2024
A variational reformulation of molecular properties in electronic-structure theory
Poul Jørgensen, Jeppe Olsen, Magnus Bukhave Johansen, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 17, 2006
Assessment of a Coulomb-attenuated exchange-correlation energy functional
Michael J G Peach, Trygve Helgaker, Paweł Sałek, et al.
Dalton Transactions (Cambridge, England : 2003)
|
March 28, 2019
Four-component relativistic <sup>31</sup>P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations
Abril C Castro, Heike Fliegl, Michele Cascella, et al.
The Journal of Chemical Physics
|
March 27, 2007
Linear-scaling implementation of molecular electronic self-consistent field theory
Paweł Sałek, Stinne Høst, Lea Thøgersen, et al.
The Journal of Chemical Physics
|
January 6, 2006
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
Antonio Rizzo, Chiara Cappelli, José Miguel Junquera-Hernández, et al.
Page
of 12
Search research articles
Search
Showing results (101-110 of 117) with videos related to
Sort By:
Page
of 12
The Journal of Chemical Physics
|
October 9, 2017
Connections between variation principles at the interface of wave-function and density-functional theories
Tom J P Irons, James W Furness, Matthew S Ryley, et al.
The Journal of Chemical Physics
|
February 12, 2015
Analytic cubic and quartic force fields using density-functional theory
Magnus Ringholm, Dan Jonsson, Radovan Bast, et al.
The Journal of Chemical Physics
|
January 9, 2025
Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function
Andreas Erbs Hillers-Bendtsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, et al.
The Journal of Chemical Physics
|
July 13, 2005
Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
Antonio Rizzo, Chiara Cappelli, Branislav Jansík, et al.
The Journal of Chemical Physics
|
April 28, 2007
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
Sonia Coriani, Stinne Høst, Branislav Jansík, et al.
Science Advances
|
April 24, 2024
A variational reformulation of molecular properties in electronic-structure theory
Poul Jørgensen, Jeppe Olsen, Magnus Bukhave Johansen, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 17, 2006
Assessment of a Coulomb-attenuated exchange-correlation energy functional
Michael J G Peach, Trygve Helgaker, Paweł Sałek, et al.
Dalton Transactions (Cambridge, England : 2003)
|
March 28, 2019
Four-component relativistic <sup>31</sup>P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations
Abril C Castro, Heike Fliegl, Michele Cascella, et al.
The Journal of Chemical Physics
|
March 27, 2007
Linear-scaling implementation of molecular electronic self-consistent field theory
Paweł Sałek, Stinne Høst, Lea Thøgersen, et al.
The Journal of Chemical Physics
|
January 6, 2006
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
Antonio Rizzo, Chiara Cappelli, José Miguel Junquera-Hernández, et al.
Page
of 12