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WIREs Comput Mol Sci
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Computational Materials Science

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Emerging topological states in quasi‐two‐dimensional materials

Advanced Review
Huaqing Huang, Yong Xu, Jianfeng Wang, Wenhui Duan
Published Online: Dec 21 2016
DOI:10.1002/wcms.1296

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure

Advanced Review
Johannes Hoja, Anthony M. Reilly, Alexandre Tkatchenko
Published Online: Dec 19 2016
DOI:10.1002/wcms.1294

Abstract Full article on Wiley Online Library:   HTML | PDF
Prediction of two‐dimensional materials by the global optimization approach

Overview
Teng Gu, Wei Luo, Hongjun Xiang
Published Online: Dec 16 2016
DOI:10.1002/wcms.1295

Abstract Full article on Wiley Online Library:   HTML | PDF
Challenges in large scale quantum mechanical calculations

Advanced Review
Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Published Online: Nov 07 2016
DOI:10.1002/wcms.1290

Abstract Full article on Wiley Online Library:   HTML | PDF
Isomerization of sp 2 ‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Advanced Review
Ziwei Xu, Zilin Liang, Feng Ding
Published Online: Sep 12 2016
DOI:10.1002/wcms.1283

Abstract Full article on Wiley Online Library:   HTML | PDF
Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen

Advanced Review
Gaoxue Wang, Ravindra Pandey, Shashi P. Karna
Published Online: Sep 07 2016
DOI:10.1002/wcms.1280

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments of first‐principles force fields

Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282

Abstract Full article on Wiley Online Library:   HTML | PDF
Organic–inorganic interface simulation for new material discoveries

Overview
Sathish Kumar Ramakrishnan, Jie Zhu, Csilla Gergely
Published Online: Sep 01 2016
DOI:10.1002/wcms.1277

Abstract Full article on Wiley Online Library:   HTML | PDF
Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes

Advanced Review
V. Stehr, R. F. Fink, M. Tafipolski, C. Deibel, B. Engels
Published Online: Jul 01 2016
DOI:10.1002/wcms.1273

Abstract Full article on Wiley Online Library:   HTML | PDF
The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling

Advanced Review
Chun‐Ran Chang, Zheng‐Qing Huang, Jun Li
Published Online: Jun 24 2016
DOI:10.1002/wcms.1272

Abstract Full article on Wiley Online Library:   HTML | PDF
HEOM‐QUICK : a program for accurate, efficient, and universal characterization of strongly correlated quantum impurity systems

Advanced Review
LvZhou Ye, Xiaoli Wang, Dong Hou, Rui‐Xue Xu, Xiao Zheng, YiJing Yan
Published Online: Jun 10 2016
DOI:10.1002/wcms.1269

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
Aijun Du
Published Online: May 26 2016
DOI:10.1002/wcms.1266

Abstract Full article on Wiley Online Library:   HTML | PDF
Two‐dimensional monolayer designs for spintronics applications

Advanced Review
Xiuling Li, Xiaojun Wu
Published Online: Apr 22 2016
DOI:10.1002/wcms.1259

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
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
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
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
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
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
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