Results 271 to 280 of about 952,884 (290)

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  

First-Principle Calculations

2016
openaire   +1 more source

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  

NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination

Chemical Society Reviews, 2010
Frans A A Mulder
exaly  

PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations

Nucleic Acids Research, 2004
J Andrew Mccammon, Nathan A Baker
exaly