Results 211 to 220 of about 811,421 (270)

Dynamical detuning of rabi oscillations in adiabatic time-dependent density functional theory

, 2011
Johanna I. Fuks, N. Helbig, I. V. Tokatly, Ángel Rubio   +3 more
openalex   +1 more source

ON SOME ASPECTS OF SEMICLASSICAL PROPAGATION AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

, 1987
H. Köhl, Peter Schuck
openalex   +2 more sources

Quantum Mechanics / Extremely Localized Molecular Orbital Embedding Strategy for Excited-States. 1. Coupling to Time-Dependent Density Functional Theory

, 2020
Giovanni Macetti, Alessandro Genoni
openalex   +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 the 11-cis retinal molecule from time-dependent density functional theory

, 2010
Nkululeko Nokwara
openalex   +1 more source

Franck–Condon and Jahn–Teller effects in the E state of (CO) molecule. Resonance and preresonance Raman study in terms of time‐dependent density functional theory: New insight into an old story

, 2005
Marcin Makowski, M. Pawlikowski
openalex   +2 more sources

Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems

Yuyang Ji, H. Z. Zhao, Peize Lin, Xinguo Ren, Lixin He   +4 more
openalex   +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

Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. [PDF]

J Chem Theory Comput, 2019
de Souza B, Farias G, Neese F, Izsák R.
europepmc   +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