Results 241 to 250 of about 242,070 (264)

Density functional theory

2007
openaire   +1 more source

A long-range-corrected time-dependent density functional theory

Journal of Chemical Physics, 2004
Takao Tsuneda, Susumu Yanagisawa, Kimihiko Hirao   +2 more
exaly  

Density-Functional Theory

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

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  

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, Salahub Dennis R
exaly  

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

Journal of Chemical Physics, 2014
Axel Becke, Becke Axel D
exaly  

Time-dependent density functional theory for molecules in liquid solutions

Journal of Chemical Physics, 2001
Vincenzo Barone, Maurizio Cossi, Barone Vincenzo   +2 more
exaly  

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Coordination Chemistry Reviews, 2009
Frank Neese
exaly  

Failure of density-functional theory and time-dependent density-functional theory for large extended π systems

Journal of Chemical Physics, 2002
Jeffrey Reimers, Reimers Jeffrey R
exaly  

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

Journal of Chemical Physics, 2003
Anna Krylov, Yihan Shao, Martin Head-Gordon   +2 more
exaly