Results 241 to 250 of about 107,544 (258)

Quantum Chemistry Calculations for Metabolomics

Chemical Reviews, 2021
Ricardo M Borges, Sean M Colby
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

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  

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

Chemical Society Reviews, 2019
Martin Stoehr, 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  

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

Chemical Reviews, 2010
Sason Shaik, Yong Wang, Hui Chen
exaly