Results 201 to 210 of about 811,445 (252)

General excitations in time-dependent density functional theory [PDF]

, 2007
Olav Vahtras, Žilvinas Rinkevičius
openalex   +1 more source

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons [PDF]

, 2007
Miguel A. L. Marques, Alberto Castro, Giuliano Malloci, G. Mulas, Silvana Botti   +4 more
openalex   +1 more source

Time-dependent density functional theory: Derivation of gradient-corrected dynamical exchange-correlational potentials [PDF]

, 2007
Jianmin Tao, Giovanni Vignale, I. V. Tokatly   +2 more
openalex   +1 more source

Charge‐Transfer Excitations: A Challenge for Time‐Dependent Density Functional Theory That Has Been Met

, 2017
S. Kümmel
semanticscholar   +1 more source

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Open Physics, 2014
López-Tarifa Pablo, Hervé du Penhoat Marie-Anne, Vuilleumier Rodophe, Gaigeot Marie-Pierre, Rothlisberger Ursula, Tavernelli Ivano, Le Padellec Arnaud, Champeaux Jean-Philippe, Alcamí Manuel, Moretto-Capelle Patrick, Martín Fernando, Politis Marie-Françoise   +11 more
doaj   +1 more source

Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory. [PDF]

Int J Mol Sci, 2018
Makkonen E, Rinke P, Lopez-Acevedo O, Chen X.   +3 more
europepmc   +1 more source

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

, 2018
M. W. Hanson-Heine, M. George, N. Besley
semanticscholar   +1 more source

Excited States of One-Electron Oxidized Guanine-Cytosine Base Pair Radicals: A Time Dependent Density Functional Theory Study. [PDF]

J Phys Chem A, 2019
Kumar A, Sevilla MD.
europepmc   +1 more source

Time-resolved spectroscopy in time-dependent density functional theory: an exact condition. [PDF]

Phys Rev Lett, 2015
Fuks JI, Luo K, Sandoval ED, Maitra NT.
europepmc   +1 more source

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes. [PDF]

J Mol Model, 2015
Krawczyk P.
europepmc   +1 more source