Results 321 to 330 of about 1,382,098 (332)

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  

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

Physics Reports, 2010
Johannes Neugebauer
exaly  

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

Chemical Reviews, 2013
Xiao-Dong Wen, Thomas M Henderson, Gustavo E Scuseria   +2 more
exaly  

Time-dependent density-functional description of nuclear dynamics

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

Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

Chemical Reviews, 2002
Lester S Andrews
exaly  

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Molecular Physics, 2017
Narbe Mardirossian, Martin Head-Gordon
exaly  

DENSITY FUNCTIONAL THEORY

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

Approximate density functional theory as a practical tool in molecular energetics and dynamics

Chemical Reviews, 1991
exaly  

Density Functional Theory

2010
openaire   +2 more sources