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Computational Materials Science

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Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

Advanced Review
Mario Motta, Shiwei Zhang
Published Online: May 25 2018
DOI:10.1002/wcms.1364

Abstract Full article on Wiley Online Library:   HTML | PDF
Material descriptors for photocatalyst/catalyst design

Advanced Review
Xijun Wang, Guozhen Zhang, Li Yang, Edward Sharman, Jun Jiang
Published Online: May 08 2018
DOI:10.1002/wcms.1369

Abstract Full article on Wiley Online Library:   HTML | PDF
The rise of two‐dimensional van der Waals ferroelectrics

Overview
Menghao Wu, Puru Jena
Published Online: May 03 2018
DOI:10.1002/wcms.1365

Abstract Full article on Wiley Online Library:   HTML | PDF
On flexible force fields for metal–organic frameworks: Recent developments and future prospects

Advanced Review
Jurn Heinen, David Dubbeldam
Published Online: Mar 25 2018
DOI:10.1002/wcms.1363

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum‐mechanical condensed matter simulations with CRYSTAL

Software Focus
Roberto Dovesi, Alessandro Erba, Roberto Orlando, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, Lorenzo Maschio, Michel Rérat, Silvia Casassa, Jacopo Baima, Simone Salustro, Bernard Kirtman
Published Online: Mar 04 2018
DOI:10.1002/wcms.1360

Abstract Full article on Wiley Online Library:   HTML | PDF
Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective

Overview
Xiao Tang, Aijun Du, Liangzhi Kou
Published Online: Feb 16 2018
DOI:10.1002/wcms.1361

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular simulations in drug delivery: Opportunities and challenges

Advanced Review
Ratna S. Katiyar, Prateek K. Jha
Published Online: Feb 01 2018
DOI:10.1002/wcms.1358

Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach

Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357

Abstract Full article on Wiley Online Library:   HTML | PDF
The GW approximation: content, successes and limitations

Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344

Abstract Full article on Wiley Online Library:   HTML | PDF
Growth control, interface behavior, band alignment, and potential device applications of 2D lateral heterostructures

Advanced Review
Jijun Zhao, Kai Cheng, Nannan Han, Junfeng Zhang
Published Online: Nov 29 2017
DOI:10.1002/wcms.1353

Abstract Full article on Wiley Online Library:   HTML | PDF
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
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
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
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
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
Electronic structure of conducting organic polymers: insights from time‐dependent density functional theory

Advanced Review
Ulrike Salzner
Published Online: Jul 07 2014
DOI:10.1002/wcms.1194

Abstract Full article on Wiley Online Library:   HTML | PDF
Subsystem density‐functional theory

Advanced Review
Christoph R. Jacob, Johannes Neugebauer
Published Online: Oct 09 2013
DOI:10.1002/wcms.1175

Abstract Full article on Wiley Online Library:   HTML | PDF
Density functional theory in materials science

Overview
Jörg Neugebauer, Tilmann Hickel
Published Online: Jan 08 2013
DOI:10.1002/wcms.1125

Abstract Full article on Wiley Online Library:   HTML | PDF
DNA insertion in and wrapping around carbon nanotubes

Advanced Review
Flavio F. Contreras‐Torres, Erick Martínez‐Lorán
Published Online: May 11 2011
DOI:10.1002/wcms.60

Abstract Full article on Wiley Online Library:   HTML | PDF
Fullerenes: formation, stability, and reactivity

Advanced Review
Antonio Rodríguez‐Fortea, Stephan Irle, Josep M. Poblet
Published Online: Mar 10 2011
DOI:10.1002/wcms.21

Abstract Full article on Wiley Online Library:   HTML | PDF
Cross‐conjugation

Overview
Peter A. Limacher, Hans P. Lüthi
Published Online: Feb 25 2011
DOI:10.1002/wcms.16

Abstract Full article on Wiley Online Library:   HTML | PDF
Rotational barriers in alkanes

Overview
Yirong Mo
Published Online: Feb 18 2011
DOI:10.1002/wcms.22

Abstract Full article on Wiley Online Library:   HTML | PDF
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