Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 14.016

Computational Materials Science

                                          1  2   next >        View All
Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Advanced Review
Akarsh Verma, Avinash Parashar, M. Packirisamy
Published Online: Nov 13 2017
DOI:10.1002/wcms.1346

Abstract Full article on Wiley Online Library:   HTML | PDF
The COSMO and COSMO‐RS solvation models

Advanced Review
Andreas Klamt
Published Online: Sep 28 2017
DOI:10.1002/wcms.1338

Abstract Full article on Wiley Online Library:   HTML | PDF
P y SCF: the Python‐based simulations of chemistry framework

Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen‐rich superconductors at high pressures

Advanced Review
Hui Wang, Xue Li, Guoying Gao, Yinwei Li, Yanming Ma
Published Online: Sep 05 2017
DOI:10.1002/wcms.1330

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular electrostatic potentials and noncovalent interactions

Overview
Jane S. Murray, Peter Politzer
Published Online: Jul 18 2017
DOI:10.1002/wcms.1326

Abstract Full article on Wiley Online Library:   HTML | PDF
Low‐dimensional half‐metallic materials: theoretical simulations and design

Advanced Review
Xingxing Li, Jinlong Yang
Published Online: Apr 24 2017
DOI:10.1002/wcms.1314

Abstract Full article on Wiley Online Library:   HTML | PDF
Prospects of spintronics based on 2D materials

Advanced Review
Yuan Ping Feng, Lei Shen, Ming Yang, Aizhu Wang, Minggang Zeng, Qingyun Wu, Sandhya Chintalapati, Ching‐Ray Chang
Published Online: Apr 21 2017
DOI:10.1002/wcms.1313

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic charge dynamics in novel solar cell materials

Advanced Review
Run Long, Oleg V. Prezhdo, Weihai Fang
Published Online: Mar 23 2017
DOI:10.1002/wcms.1305

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical modeling of surface and tip‐enhanced Raman spectroscopies

Advanced Review
Wei Hu, Sai Duan, Yi Luo
Published Online: Dec 23 2016
DOI:10.1002/wcms.1293

Abstract Full article on Wiley Online Library:   HTML | PDF
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
                                          1  2   next >        View All

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts