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WIREs Comput Mol Sci
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Structure and Mechanism

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Mixing of intermolecular and intramolecular vibrations in optical phonon modes: terahertz spectroscopy and solid‐state density functional theory

Advanced Review
Feng Zhang, Houng‐Wei Wang, Keisuke Tominaga, Michitoshi Hayashi
Published Online: Mar 31 2016
DOI:10.1002/wcms.1256

Abstract Full article on Wiley Online Library:   HTML | PDF
Electride: from computational characterization to theoretical design

Overview
Songtao Zhao, Erjun Kan, Zhenyu Li
Published Online: Mar 29 2016
DOI:10.1002/wcms.1258

Abstract Full article on Wiley Online Library:   HTML | PDF
Tunable electronic and magnetic properties of two‐dimensional materials and their one‐dimensional derivatives

Advanced Review
Zhuhua Zhang, Xiaofei Liu, Jin Yu, Yang Hang, Yao Li, Yufeng Guo, Ying Xu, Xu Sun, Jianxin Zhou, Wanlin Guo
Published Online: Mar 15 2016
DOI:10.1002/wcms.1251

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonlinear optical properties in open‐shell molecular systems

Overview
Masayoshi Nakano, Benoît Champagne
Published Online: Feb 25 2016
DOI:10.1002/wcms.1242

Abstract Full article on Wiley Online Library:   HTML | PDF
Rh chemistry through the eyes of theory

Overview
Urs Gellrich, Thorsten Koslowski
Published Online: Feb 25 2016
DOI:10.1002/wcms.1250

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing optical properties of ultra‐thin crystals

Overview
H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger, F. M. Peeters
Published Online: Feb 19 2016
DOI:10.1002/wcms.1252

Abstract Full article on Wiley Online Library:   HTML | PDF
The virtual multifrequency spectrometer: a new paradigm for spectroscopy

Advanced Review
Vincenzo Barone
Published Online: Jan 22 2016
DOI:10.1002/wcms.1238

Abstract Full article on Wiley Online Library:   HTML | PDF
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
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