Results 221 to 230 of about 297,991 (240)

Quantum Chemistry Calculations for Metabolomics

Chemical Reviews, 2021
Ricardo M Borges, Sean M Colby, Arthur S Edison   +2 more
exaly  

First-principles calculations for point defects in solids

Reviews of Modern Physics, 2014
Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel   +2 more
exaly  

Electronic Structure of Corrole Derivatives: Insights from Molecular Structures, Spectroscopy, Electrochemistry, and Quantum Chemical Calculations

Chemical Reviews, 2017
Abhik Ghosh
exaly  

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

Chemical Society Reviews, 2013
Carlo Adamo, Denis Jacquemin
exaly  

Electronic structure calculations with dynamical mean-field theory

Reviews of Modern Physics, 2006
Kristjan Haule, Olivier Parcollet
exaly  

Understanding interface stability in solid-state batteries

Nature Reviews Materials, 2019
Yihan Xiao, Yan Wang, Shou-Hang Bo
exaly  

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

Energy and Environmental Science, 2015
Miao Liu, Ziqin Rong, Rahul Malik
exaly  

COMPARATIVE DFT CALCULATIONS OF SILVER CLUSTERS

Physics, Chemistry and Application of Nanostructures, 2003
O. A. Ivashkevich, Vitaly E. Matulis
openaire   +2 more sources

Theory and practice of modeling van der Waals interactions in electronic-structure calculations

Chemical Society Reviews, 2019
Alexandre Tkatchenko
exaly  

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Chemical Reviews, 2012
Mark S Gordon, Dmitri G Fedorov, Spencer R Pruitt   +2 more
exaly