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WIREs Comput Mol Sci
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Computational Materials Science

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The electronic structure underlying electrocatalysis of two‐dimensional materials

Advanced Review
Xunhua Zhao, Jianjian Shi, Yujin Ji, Yuanyue Liu
Published Online: May 07 2019
DOI:10.1002/wcms.1418

Abstract Full article on Wiley Online Library:   HTML | PDF
Review of two‐dimensional materials for electrochemical CO2 reduction from a theoretical perspective

Overview
Xiaorong Zhu, Yafei Li
Published Online: Apr 24 2019
DOI:10.1002/wcms.1416

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

Advanced Review
Marcel D. Fabian, Ben Shpiro, Eran Rabani, Daniel Neuhauser, Roi Baer
Published Online: Apr 17 2019
DOI:10.1002/wcms.1412

Abstract Full article on Wiley Online Library:   HTML | PDF
Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

Software Focus
Orestis Alexiadis, Nikolaos Cheimarios, Loukas D. Peristeras, Andreas Bick, Vlasis G. Mavrantzas, Doros N. Theodorou, Jörg‐Rüdiger Hill, Xenophon Krokidis
Published Online: Apr 03 2019
DOI:10.1002/wcms.1414

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Advanced Review
Qijing Zheng, Weibin Chu, Chuanyu Zhao, Lili Zhang, Hongli Guo, Yanan Wang, Xiang Jiang, Jin Zhao
Published Online: Mar 14 2019
DOI:10.1002/wcms.1411

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiscale simulation on thermal stability of supported metal nanocatalysts

Advanced Review
Shengwei Deng, Chenglong Qiu, Zihao Yao, Xiang Sun, Zhongzhe Wei, Guilin Zhuang, Xing Zhong, Jian‐guo Wang
Published Online: Jan 25 2019
DOI:10.1002/wcms.1405

Abstract Full article on Wiley Online Library:   HTML | PDF
Progress and prospects in low‐dimensional multiferroic materials

Advanced Review
Ting Hu, Erjun Kan
Published Online: Jan 15 2019
DOI:10.1002/wcms.1409

Abstract Full article on Wiley Online Library:   HTML | PDF
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems

Advanced Review
Lisa Pecher, Ralf Tonner
Published Online: Nov 16 2018
DOI:10.1002/wcms.1401

Abstract Full article on Wiley Online Library:   HTML | PDF
The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials

Advanced Review
Yu‐Chen Wang, Yaling Ke, Yi Zhao
Published Online: Jul 24 2018
DOI:10.1002/wcms.1375

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational screening of layered and two‐dimensional materials

Overview
Xu Zhang, An Chen, Zhen Zhou
Published Online: Jul 24 2018
DOI:10.1002/wcms.1385

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

Overview
Jun Zhao, Zheng‐Hang Qi, Yong Xu, Jun Dai, Xiao Cheng Zeng, Wanlin Guo, Jing Ma
Published Online: Jul 20 2018
DOI:10.1002/wcms.1387

Abstract Full article on Wiley Online Library:   HTML | PDF
Eukaryotic cell dynamics from crawlers to swimmers

Advanced Review
H. G. Othmer
Published Online: Jul 19 2018
DOI:10.1002/wcms.1376

Abstract Full article on Wiley Online Library:   HTML | PDF
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
PySCF: 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
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