Results 161 to 170 of about 1,338,720 (179)

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Coordination Chemistry Reviews, 2009
Frank Neese
exaly  

Density functional theory: Its origins, rise to prominence, and future

Reviews of Modern Physics, 2015
Robert O Jones
exaly  

Phonons and related crystal properties from density-functional perturbation theory

Reviews of Modern Physics, 2001
Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso   +2 more
exaly  

Density-Functional Theory

2003
Weitao Yang, Paul Ayers
openaire   +2 more sources

Density-functional theory

2023
Hong Jiang, Huai-Yang Sun
openaire   +1 more source

Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning

Nature Catalysis, 2018
A S M Jonayat, Michael J Janik, Thomas P Senftle   +2 more
exaly  

Constrained Density Functional Theory

Chemical Reviews, 2012
Tim Kowalczyk, Troy Van Voorhis
exaly  

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

Physics Reports, 2010
Johannes Neugebauer
exaly  

Time-dependent density-functional description of nuclear dynamics

Reviews of Modern Physics, 2016
Takashi Nakatsukasa, Masayuki Matsuo
exaly  

Reproducibility in density functional theory calculations of solids

Science, 2016
Kurt Lejaeghere, Gustav Bihlmayer, T Björkman   +2 more
exaly