Results 291 to 300 of about 10,400,724 (310)

Tuned Range-Separated Hybrids in Density Functional Theory

Annual Review of Physical Chemistry, 2010
Roi Baer, Ulrike Salzner, Ester Livshits   +2 more
exaly  

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Journal of Chemical Physics, 1998
Dennis Salahub
exaly  

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Molecular Physics, 2017
Narbe Mardirossian, Martin Head-Gordon
exaly  

Time-dependent density functional theory for molecules in liquid solutions

Journal of Chemical Physics, 2001
Vincenzo Barone, Maurizio Cossi
exaly  

Perspective: Fifty years of density-functional theory in chemical physics

Journal of Chemical Physics, 2014
Axel Becke
exaly  

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Journal of Chemical Physics, 2002
Jochen Autschbach, Evert Jan Baerends
exaly  

Dynamic density functional theory of fluids

Journal of Chemical Physics, 1999
Umberto Marini Bettolo Marconi
exaly  

Density-Functional Theory

2022
Tuan Hung Nguyen, Ahmad R. T. Nugraha, Riichiro Saito   +2 more
openaire   +1 more source

Evaluation of ⟨Ŝ2⟩ in density functional theory

Journal of Chemical Physics, 2007
Aron Cohen, David J Tozer
exaly  

Hubbard parameters from density-functional perturbation theory

Physical Review B, 2018
Matteo Cococcioni, Iurii Timrov, Nicola Marzari   +2 more
exaly