Results 301 to 310 of about 393,647 (311)

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
Giovanni Scalmani, Michael J Frisch, Benedetta Mennucci   +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
Gustavo E Scuseria, Scuseria Gustavo E
exaly  

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

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

Dynamical density functional theory and its application to spinodal decomposition

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

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

Physics Reports, 2010
Johannes Neugebauer
exaly  

Perspective: Fundamental aspects of time-dependent density functional theory

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

Density functional theory

Coordination Chemistry Reviews, 1998
Henry Chermette
exaly  

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

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

Towards extending the applicability of density functional theory to weakly bound systems

Journal of Chemical Physics, 2001
G Scoles, Nayak S, Scoles G
exaly