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Physical Chemistry Chemical Physics : PCCP
|
May 20, 2022
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules
E J Baerends
Physical Review Letters
|
October 3, 2001
Exact exchange-correlation treatment of dissociated H(2) in density functional theory
E J Baerends
Physical Chemistry Chemical Physics : PCCP
|
June 13, 2017
From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach
E J Baerends
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
June 23, 2011
Addition of titanium as a potential catalyst for a high-capacity hydrogen storage medium (abstract only)
F Zuliani, E J Baerends
Physical Chemistry Chemical Physics : PCCP
|
March 19, 2016
Time-dependent Dyson orbital theory
O V Gritsenko, E J Baerends
The Journal of Chemical Physics
|
July 23, 2004
The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules
O V Gritsenko, E J Baerends
Journal of Computational Chemistry
|
May 22, 2003
Optimized Slater-type basis sets for the elements 1-118
E Van Lenthe, E J Baerends
The Journal of Chemical Physics
|
August 27, 2005
Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals
E J Baerends, O V Gritsenko
Journal of Chemical Theory and Computation
|
November 19, 2015
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
Ł M Mentel, E J Baerends
The Journal of Chemical Physics
|
May 27, 2010
Aufbau derived from a unified treatment of occupation numbers in Hartree-Fock, Kohn-Sham, and natural orbital theories with the Karush-Kuhn-Tucker conditions for the inequality constraints n(i)<or=1 and n(i)>or=0
K J H Giesbertz, E J Baerends
Page
of 4
Search research articles
Search
Showing results (1-10 of 37) with videos related to
Sort By:
Page
of 4
Physical Chemistry Chemical Physics : PCCP
|
May 20, 2022
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules
E J Baerends
Physical Review Letters
|
October 3, 2001
Exact exchange-correlation treatment of dissociated H(2) in density functional theory
E J Baerends
Physical Chemistry Chemical Physics : PCCP
|
June 13, 2017
From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach
E J Baerends
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
June 23, 2011
Addition of titanium as a potential catalyst for a high-capacity hydrogen storage medium (abstract only)
F Zuliani, E J Baerends
Physical Chemistry Chemical Physics : PCCP
|
March 19, 2016
Time-dependent Dyson orbital theory
O V Gritsenko, E J Baerends
The Journal of Chemical Physics
|
July 23, 2004
The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules
O V Gritsenko, E J Baerends
Journal of Computational Chemistry
|
May 22, 2003
Optimized Slater-type basis sets for the elements 1-118
E Van Lenthe, E J Baerends
The Journal of Chemical Physics
|
August 27, 2005
Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals
E J Baerends, O V Gritsenko
Journal of Chemical Theory and Computation
|
November 19, 2015
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
Ł M Mentel, E J Baerends
The Journal of Chemical Physics
|
May 27, 2010
Aufbau derived from a unified treatment of occupation numbers in Hartree-Fock, Kohn-Sham, and natural orbital theories with the Karush-Kuhn-Tucker conditions for the inequality constraints n(i)<or=1 and n(i)>or=0
K J H Giesbertz, E J Baerends
Page
of 4