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WIREs Comput Mol Sci
Impact Factor: 8.127

Top Ten WCMS Articles

This collection contains the top cited articles from WIREs Computational Molecular Science in 2018.

Software update: the ORCA program system, version 4.0
Software Focus
WIREs Computational Molecular Science
Published Online: Jul 17 2017
DOI: 10.1002/wcms.1327
Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum‐mechanical condensed matter simulations with CRYSTAL
Software Focus
WIREs Computational Molecular Science
Published Online: Mar 04 2018
DOI: 10.1002/wcms.1360
Abstract Full article on Wiley Online Library:   HTML | PDF
PySCF: the Python‐based simulations of chemistry framework
Software Focus
WIREs Computational Molecular Science
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1340
Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis
Advanced Review
WIREs Computational Molecular Science
Published Online: Nov 10 2017
DOI: 10.1002/wcms.1345
Abstract Full article on Wiley Online Library:   HTML | PDF
The sensing mechanism studies of the fluorescent probes with electronically excited state calculations
Advanced Review
WIREs Computational Molecular Science
Published Online: Nov 17 2017
DOI: 10.1002/wcms.1351
Abstract Full article on Wiley Online Library:   HTML | PDF
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules
Advanced Review
WIREs Computational Molecular Science
Published Online: Oct 06 2017
DOI: 10.1002/wcms.1343
Abstract Full article on Wiley Online Library:   HTML | PDF
Methods for exploring reaction space in molecular systems
Advanced Review
WIREs Computational Molecular Science
Published Online: Nov 16 2017
DOI: 10.1002/wcms.1354
Abstract Full article on Wiley Online Library:   HTML | PDF
The COSMO and COSMO‐RS solvation models
Advanced Review
WIREs Computational Molecular Science
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1338
Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Advanced Review
WIREs Computational Molecular Science
Published Online: Jul 11 2018
DOI: 10.1002/wcms.1371
Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics: The SHARC approach
Advanced Review
WIREs Computational Molecular Science
Published Online: May 09 2018
DOI: 10.1002/wcms.1370
Abstract Full article on Wiley Online Library:   HTML | PDF
The GW approximation: content, successes and limitations
Advanced Review
WIREs Computational Molecular Science
Published Online: Dec 27 2017
DOI: 10.1002/wcms.1344
Abstract Full article on Wiley Online Library:   HTML | PDF
State‐to‐state photodissociation dynamics of the water molecule
Advanced Review
WIREs Computational Molecular Science
Published Online: Nov 17 2017
DOI: 10.1002/wcms.1350
Abstract Full article on Wiley Online Library:   HTML | PDF
Real‐time time‐dependent electronic structure theory
Advanced Review
WIREs Computational Molecular Science
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1341
Abstract Full article on Wiley Online Library:   HTML | PDF
BAGEL: Brilliantly Advanced General Electronic‐structure Library
Software Focus
WIREs Computational Molecular Science
Published Online: Aug 29 2017
DOI: 10.1002/wcms.1331
Abstract Full article on Wiley Online Library:   HTML | PDF

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