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WIREs Comput Mol Sci
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Top Ten WCMS Articles

This collection contains the top ten articles accessed from WIREs Computational Molecular Science in 2019.

Software update: the ORCA program system, version 4.0
Software Focus
WIREs WIREs Computational Molecular Science
Frank Neese
Published Online: Jul 17 2017
DOI: 10.1002/wcms.1327
Abstract Full article on Wiley Online Library:   HTML | PDF
Metadynamics
Advanced Review
WIREs WIREs Computational Molecular Science
Alessandro Barducci,Massimiliano Bonomi,Michele Parrinello
Published Online: Feb 18 2011
DOI: 10.1002/wcms.31
Abstract Full article on Wiley Online Library:   HTML | PDF
The ORCA program system
Software Focus
WIREs WIREs Computational Molecular Science
Frank Neese
Published Online: Jun 28 2011
DOI: 10.1002/wcms.81
Abstract Full article on Wiley Online Library:   HTML | PDF
Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?
Advanced Review
WIREs WIREs Computational Molecular Science
Cunliang Geng,Li C. Xue,Jorge Roel‐Touris,Alexandre M. J. J. Bonvin
Published Online: Jan 15 2019
DOI: 10.1002/wcms.1410
Abstract Full article on Wiley Online Library:   HTML | PDF
Umbrella sampling
Advanced Review
WIREs WIREs Computational Molecular Science
Johannes Kästner
Published Online: May 26 2011
DOI: 10.1002/wcms.66
Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: computational methods for the prediction of chemical toxicity
Advanced Review
WIREs WIREs Computational Molecular Science
Arwa B. Raies,Vladimir B. Bajic
Published Online: Jan 06 2016
DOI: 10.1002/wcms.1240
Abstract Full article on Wiley Online Library:   HTML | PDF
Spin–orbit coupling and intersystem crossing in molecules
Advanced Review
WIREs WIREs Computational Molecular Science
Christel M. Marian
Published Online: Jul 22 2011
DOI: 10.1002/wcms.83
Abstract Full article on Wiley Online Library:   HTML | PDF
PySCF: the Python‐based simulations of chemistry framework
Software Focus
WIREs WIREs Computational Molecular Science
Qiming Sun,Timothy C. Berkelbach,Nick S. Blunt,George H. Booth,Sheng Guo,Zhendong Li,Junzi Liu,James D. McClain,Elvira R. Sayfutyarova,Sandeep Sharma,Sebastian Wouters,Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1340
Abstract Full article on Wiley Online Library:   HTML | PDF
Density functional theory with London dispersion corrections
Advanced Review
WIREs WIREs Computational Molecular Science
Stefan Grimme
Published Online: Mar 16 2011
DOI: 10.1002/wcms.30
Abstract Full article on Wiley Online Library:   HTML | PDF
cp2k: atomistic simulations of condensed matter systems
Software Focus
WIREs WIREs Computational Molecular Science
Jürg Hutter,Marcella Iannuzzi,Florian Schiffmann,Joost VandeVondele
Published Online: Jun 13 2013
DOI: 10.1002/wcms.1159
Abstract Full article on Wiley Online Library:   HTML | PDF

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