Results 251 to 260 of about 241,907 (265)

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  

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  

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