Results 261 to 270 of about 1,349,139 (282)

Density-functional theory

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

Challenges for Density Functional Theory

Chemical Reviews, 2012
Aron J Cohen, Paula Mori-Sánchez, Weitao Yang   +2 more
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  

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

Coordination Chemistry Reviews, 2009
Frank Neese
exaly  

Constrained Density Functional Theory

Chemical Reviews, 2012
Tim Kowalczyk, Troy Van Voorhis
exaly  

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  

Reproducibility in density functional theory calculations of solids

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

The calculations of excited-state properties with Time-Dependent Density Functional Theory

Chemical Society Reviews, 2013
Carlo Adamo, Denis Jacquemin
exaly  

DENSITY FUNCTIONAL THEORY

2002
George F. Bertsch, Kazuhiro Yabana
openaire   +1 more source