Results 291 to 300 of about 393,647 (311)

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

Journal of Chemical Physics, 2004
Takao Tsuneda, Susumu Yanagisawa, Takeshi Yanai   +2 more
exaly  

Density functional theory

2007
openaire   +1 more source

Challenges for Density Functional Theory

Chemical Reviews, 2011
Aron J, Cohen, Paula, Mori-Sánchez, Weitao, Yang   +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
Mark E Casida, Dennis R Salahub, Salahub Dennis R   +2 more
exaly  

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

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

Time-dependent density functional theory for molecules in liquid solutions

Journal of Chemical Physics, 2001
Maurizio Cossi, Vincenzo Barone, Cossi Maurizio   +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
Zheng-Li Cai, Jeffrey R Reimers, Reimers Jeffrey R   +2 more
exaly  

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

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