Results 251 to 260 of about 242,070 (264)

Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model

Journal of Chemical Physics, 2006
Vincenzo Barone, Benedetta Mennucci, Giovanni Scalmani   +2 more
exaly  

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

Journal of Chemical Physics, 1998
Scuseria Gustavo E
exaly  

Libxc: A library of exchange and correlation functionals for density functional theory

Computer Physics Communications, 2012
Tobias Burnus, MIGUEL A L Marques, Micael J T Oliveira   +2 more
exaly  

Density Functional Theory

2023
Cancès, Eric, Friesecke, Gero
openaire   +1 more source

Dynamical density functional theory and its application to spinodal decomposition

Journal of Chemical Physics, 2004
Archer A J, Evans R
exaly  

Perspective: Fundamental aspects of time-dependent density functional theory

Journal of Chemical Physics, 2016
Neepa Maitra, Maitra Neepa T
exaly  

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

Physics Reports, 2010
Johannes Neugebauer
exaly  

Density functional theory

Coordination Chemistry Reviews, 1998
Henry Chermette
exaly  

Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies

Journal of Chemical Physics, 2005
Martin Schutz
exaly  

Gaussian-3 theory using density functional geometries and zero-point energies

Journal of Chemical Physics, 1999
Curtiss Larry A, Redfern Paul C, Raghavachari Krishnan   +2 more
exaly