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WIREs Comput Mol Sci
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Top Ten WCMS Articles

This collection contains the top cited 2016 articles from WIREs Computational Molecular Science.

Phosphorene: what can we know from computations?
Overview
WIREs Computational Molecular Science
Yu Jing,Xu Zhang,Zhen Zhou
Published Online: Nov 06 2015
DOI: 10.1002/wcms.1234
Abstract Full article on Wiley Online Library:   HTML | PDF
A computational chemist's guide to accurate thermochemistry for organic molecules
Advanced Review
WIREs Computational Molecular Science
Amir Karton
Published Online: Feb 15 2016
DOI: 10.1002/wcms.1249
Abstract Full article on Wiley Online Library:   HTML | PDF
Going beyond the vertical approximation with time‐dependent density functional theory
Advanced Review
WIREs Computational Molecular Science
Fabrizio Santoro,Denis Jacquemin
Published Online: Apr 22 2016
DOI: 10.1002/wcms.1260
Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: computational methods for the prediction of chemical toxicity
Advanced Review
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
Nonlinear optical properties in open‐shell molecular systems
Overview
WIREs Computational Molecular Science
Masayoshi Nakano,Benoît Champagne
Published Online: Feb 25 2016
DOI: 10.1002/wcms.1242
Abstract Full article on Wiley Online Library:   HTML | PDF
The virtual multifrequency spectrometer: a new paradigm for spectroscopy
Advanced Review
WIREs Computational Molecular Science
Vincenzo Barone
Published Online: Jan 22 2016
DOI: 10.1002/wcms.1238
Abstract Full article on Wiley Online Library:   HTML | PDF
The Baldwin rules: revised and extended
Advanced Review
WIREs Computational Molecular Science
Kerry Gilmore,Rana K. Mohamed,Igor V. Alabugin
Published Online: Apr 27 2016
DOI: 10.1002/wcms.1261
Abstract Full article on Wiley Online Library:   HTML | PDF
Calculations of magnetically induced current densities: theory and applications
Advanced Review
WIREs Computational Molecular Science
Dage Sundholm,Heike Fliegl,Raphael J.F. Berger
Published Online: Jun 13 2016
DOI: 10.1002/wcms.1270
Abstract Full article on Wiley Online Library:   HTML | PDF
In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications
Advanced Review
WIREs Computational Molecular Science
Aijun Du
Published Online: May 26 2016
DOI: 10.1002/wcms.1266
Abstract Full article on Wiley Online Library:   HTML | PDF
What can molecular simulation do for global warming?
Advanced Review
WIREs Computational Molecular Science
Ziqi Tian,Sheng Dai,De‐en Jiang
Published Online: Jan 21 2016
DOI: 10.1002/wcms.1241
Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in hybrid graphene‐BN planar structures
Overview
WIREs Computational Molecular Science
Min Kan,Yawei Li,Qiang Sun
Published Online: Dec 28 2015
DOI: 10.1002/wcms.1237
Abstract Full article on Wiley Online Library:   HTML | PDF

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