Results 311 to 320 of about 1,382,098 (332)

Combining Wave Function Methods with Density Functional Theory for Excited States

Chemical Reviews, 2018
Soumen Ghosh, Pragya Verma, Christopher J Cramer   +2 more
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Density functional theory

2007
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
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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
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Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Coordination Chemistry Reviews, 2009
Frank Neese
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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

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
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