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WIREs Comput Mol Sci
Impact Factor: 14.016

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Top Ten WCMS Articles

This collection contains the top cited articles from WIREs Computational Molecular Science that contributed to the 2017 Impact Factor. There are 11 articles listed as there was a 2-way tie for 10th place.

Innovation and discovery of graphene‐like materials via density‐functional theory computations
Advanced Review
WIREs Computational Molecular Science
Qing Tang,Zhen Zhou,Zhongfang Chen
Published Online: Aug 18 2015
DOI: 10.1002/wcms.1224
Abstract Full article on Wiley Online Library:   HTML | PDF
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
Advanced Review
WIREs Computational Molecular Science
Andreas Dreuw,Michael Wormit
Published Online: Sep 26 2014
DOI: 10.1002/wcms.1206
Abstract Full article on Wiley Online Library:   HTML | PDF
The activation strain model and molecular orbital theory
Advanced Review
WIREs Computational Molecular Science
Lando P. Wolters,F. Matthias Bickelhaupt
Published Online: May 18 2015
DOI: 10.1002/wcms.1221
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
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
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
Polarizable force fields for molecular dynamics simulations of biomolecules
Overview
WIREs Computational Molecular Science
Christopher M. Baker
Published Online: Jan 26 2015
DOI: 10.1002/wcms.1215
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
Correct electrostatic treatment of noncovalent interactions: the importance of polarization
Overview
WIREs Computational Molecular Science
Timothy Clark,Peter Politzer,Jane S. Murray
Published Online: Dec 01 2014
DOI: 10.1002/wcms.1210
Abstract Full article on Wiley Online Library:   HTML | PDF
Multiresolution calculation of ionic liquids
Overview
WIREs Computational Molecular Science
Barbara Kirchner,Oldamur Hollóczki,José Nuno Canongia Lopes,Agílio A. H. Pádua
Published Online: Dec 05 2014
DOI: 10.1002/wcms.1212
Abstract Full article on Wiley Online Library:   HTML | PDF
GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations
Software Focus
WIREs Computational Molecular Science
Jaewoon Jung,Takaharu Mori,Chigusa Kobayashi,Yasuhiro Matsunaga,Takao Yoda,Michael Feig,Yuji Sugita
Published Online: May 07 2015
DOI: 10.1002/wcms.1220
Abstract Full article on Wiley Online Library:   HTML | PDF

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