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WIREs Comput Mol Sci
Impact Factor: 14.016

Structure and Mechanism

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Making graphene nanoribbons: a theoretical exploration

Overview
Qian Chen, Liang Ma, Jinlan Wang
Published Online: Jan 22 2016
DOI:10.1002/wcms.1246

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic molecular dynamics simulations of ATP ‐binding cassette transporters

Overview
Hui Liu, Dan Li, Youyong Li, Tingjun Hou
Published Online: Jan 22 2016
DOI:10.1002/wcms.1247

Abstract Full article on Wiley Online Library:   HTML | PDF
What can molecular simulation do for global warming?

Advanced Review
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
Group IVB transition metal trichalcogenides: a new class of 2D layered materials beyond graphene

Overview
Jun Dai, Ming Li, Xiao Cheng Zeng
Published Online: Jan 21 2016
DOI:10.1002/wcms.1243

Abstract Full article on Wiley Online Library:   HTML | PDF
Structure and water oxidation activity of 3 d metal oxides

Advanced Review
Ye‐Fei Li, Zhi‐Pan Liu
Published Online: Dec 28 2015
DOI:10.1002/wcms.1236

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in hybrid graphene‐BN planar structures

Overview
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
Reactions that involve tunneling by carbon and the role that calculations have played in their study

Advanced Review
Weston Thatcher Borden
Published Online: Nov 25 2015
DOI:10.1002/wcms.1235

Abstract Full article on Wiley Online Library:   HTML | PDF
Phosphorene: what can we know from computations?

Overview
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
Theory and practice of uncommon molecular electronic configurations

Advanced Review
Ganna Gryn'ova, Michelle L. Coote, Clemence Corminboeuf
Published Online: Oct 26 2015
DOI:10.1002/wcms.1233

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling of ribonucleic acid–ligand interactions

Advanced Review
Filip Stefaniak, Ewa I. Chudyk, Michael Bodkin, Wayne K. Dawson, Janusz M. Bujnicki
Published Online: Sep 14 2015
DOI:10.1002/wcms.1226

Abstract Full article on Wiley Online Library:   HTML | PDF
Communications on quantum similarity (4): collective distances computed by means of similarity matrices, as generators of intrinsic ordering among quantum multimolecular polyhedra

Advanced Review
Ramon Carbó‐Dorca, Diego Barragán
Published Online: Aug 28 2015
DOI:10.1002/wcms.1223

Abstract Full article on Wiley Online Library:   HTML | PDF
Innovation and discovery of graphene‐like materials via density‐functional theory computations

Advanced Review
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
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?

Advanced Review
Christin Rakers, Marcel Bermudez, Bettina G. Keller, Jérémie Mortier, Gerhard Wolber
Published Online: Jul 27 2015
DOI:10.1002/wcms.1222

Abstract Full article on Wiley Online Library:   HTML | PDF
The activation strain model and molecular orbital theory

Advanced Review
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
GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

Software Focus
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
Boron nitride materials: an overview from 0D to 3D (nano)structures

Overview
Raul Arenal, Alejandro Lopez‐Bezanilla
Published Online: Apr 30 2015
DOI:10.1002/wcms.1219

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational estimation of pK a values

Overview
Paul G. Seybold, George C. Shields
Published Online: Mar 24 2015
DOI:10.1002/wcms.1218

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploiting the potential energy landscape to sample free energy

Overview
Andrew J. Ballard, Stefano Martiniani, Jacob D. Stevenson, Sandeep Somani, David J. Wales
Published Online: Mar 20 2015
DOI:10.1002/wcms.1217

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarizable force fields for molecular dynamics simulations of biomolecules

Overview
Christopher M. Baker
Published Online: Jan 26 2015
DOI:10.1002/wcms.1215

Abstract Full article on Wiley Online Library:   HTML | PDF
Addressing the stereochemistry of complex organic molecules by density functional theory‐ NMR

Advanced Review
Alessandro Bagno, Giacomo Saielli
Published Online: Dec 17 2014
DOI:10.1002/wcms.1214

Abstract Full article on Wiley Online Library:   HTML | PDF
Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles

Overview
Jinyang Xi, Dong Wang, Zhigang Shuai
Published Online: Dec 12 2014
DOI:10.1002/wcms.1213

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiresolution calculation of ionic liquids

Overview
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
Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules

Advanced Review
Michael Filatov
Published Online: Nov 17 2014
DOI:10.1002/wcms.1209

Abstract Full article on Wiley Online Library:   HTML | PDF
The topology of fullerenes

Focus Article
Peter Schwerdtfeger, Lukas N Wirz, James Avery
Published Online: Oct 27 2014
DOI:10.1002/wcms.1207

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
Andreas Dreuw, Michael Wormit
Published Online: Sep 26 2014
DOI:10.1002/wcms.1206

Abstract Full article on Wiley Online Library:   HTML | PDF
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