Results 271 to 280 of about 855,474 (292)

Combining Wave Function Methods with Density Functional Theory for Excited States

Chemical Reviews, 2018
Soumen Ghosh, Pragya Verma, Christopher J Cramer   +2 more
exaly  

Density Functional Calculations

2006
openaire   +1 more source

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Chemical Reviews, 2010
Michal Pitoňák, Petr Jurečka, Pavel Hobza   +2 more
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  

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  

Computational predictions of energy materials using density functional theory

Nature Reviews Materials, 2016
Anubhav Jain, Yongwoo Shin, Kristin A Persson   +2 more
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  

Functional Imaging of Cancer with Emphasis on Molecular Techniques

Ca-A Cancer Journal for Clinicians, 2007
Mohamed Houseni, Abass Alavi
exaly  

Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations

Angewandte Chemie - International Edition, 2012
Stian Svelle, Francesca Lønstad Bleken, Ole Swang   +2 more
exaly