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Computational Materials Science

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Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion

Advanced Review
Ángel Morales‐García, Francesc Viñes, José R. B. Gomes, Francesc Illas
Published Online: Apr 03 2021
DOI:10.1002/wcms.1530

Abstract Full article on Wiley Online Library:   HTML | PDF
Sensing and sensitivity: Computational chemistry of graphene‐based sensors

Focus Article
Ganna Gryn'ova, Christopher Ehlert, Anna Piras
Published Online: Mar 04 2021
DOI:10.1002/wcms.1526

Abstract Full article on Wiley Online Library:   HTML | PDF
One molecule, two states: Single molecular switch on metallic electrodes

Advanced Review
Ji‐Chang Ren, Guirong Su, Jingtai Li, Sha Yang, Wei Liu
Published Online: Dec 11 2020
DOI:10.1002/wcms.1511

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational strategies to address the catalytic activity of nanoclusters

Focus Article
Akhil S. Nair, Biswarup Pathak
Published Online: Dec 11 2020
DOI:10.1002/wcms.1508

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational design of halide perovskites and beyond for optoelectronics

Advanced Review
Yuheng Li, Kesong Yang
Published Online: Aug 18 2020
DOI:10.1002/wcms.1500

Abstract Full article on Wiley Online Library:   HTML | PDF
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications

Overview
Jing Shang, Xiao Tang, Liangzhi Kou
Published Online: Aug 03 2020
DOI:10.1002/wcms.1496

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular modeling of organic redox‐active battery materials

Focus Article
Rocco Peter Fornari, Piotr Silva
Published Online: Jul 26 2020
DOI:10.1002/wcms.1495

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Advanced Review
Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan, Lijun Zhang
Published Online: Jun 29 2020
DOI:10.1002/wcms.1489

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Advanced Review
Min‐Ye Zhang, Zhi‐Hao Cui, Yue‐Chao Wang, Hong Jiang
Published Online: Apr 16 2020
DOI:10.1002/wcms.1476

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational predictions of two‐dimensional anode materials of metal‐ion batteries

Overview
Jianyan Lin, Tong Yu, Fanjunjie Han, Guochun Yang
Published Online: Mar 18 2020
DOI:10.1002/wcms.1473

Abstract Full article on Wiley Online Library:   HTML | PDF
ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Software Focus
Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava U. Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann
Published Online: Jan 30 2020
DOI:10.1002/wcms.1458

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning and artificial neural network accelerated computational discoveries in materials science

Overview
Jingchao Zhang, Hengle Jiang, Bo Hou, Yang Hong
Published Online: Nov 20 2019
DOI:10.1002/wcms.1450

Abstract Full article on Wiley Online Library:   HTML | PDF
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Advanced Review
Ying Dai, Baibiao Huang, Wei Wei
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441

Abstract Full article on Wiley Online Library:   HTML | PDF
Surface hopping methods for nonadiabatic dynamics in extended systems

Advanced Review
Linjun Wang, Jing Qiu, Xin Bai, Jiabo Xu
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435

Abstract Full article on Wiley Online Library:   HTML | PDF
Simulation and design of energy materials accelerated by machine learning

Advanced Review
Hongshuai Wang, Yujin Ji, Youyong Li
Published Online: Jun 13 2019
DOI:10.1002/wcms.1421

Abstract Full article on Wiley Online Library:   HTML | PDF
Learning from nature: Understanding hydrogenase enzyme using computational approach

Advanced Review
Siyao Qiu, Qinye Li, Yongjun Xu, Shaohua Shen, Chenghua Sun
Published Online: May 28 2019
DOI:10.1002/wcms.1422

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Yafei Li, Xiaorong Zhu
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
Xenophon Krokidis, Jörg‐Rüdiger Hill, Doros N. Theodorou, Vlasis G. Mavrantzas, Andreas Bick, Loukas D. Peristeras, Nikolaos Cheimarios, Orestis Alexiadis
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
Jin Zhao, Xiang Jiang, Yanan Wang, Hongli Guo, Lili Zhang, Chuanyu Zhao, Weibin Chu, Qijing Zheng
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
Yi Zhao, Yaling Ke, Yu‐Chen Wang
Published Online: Jul 24 2018
DOI:10.1002/wcms.1375

Abstract Full article on Wiley Online Library:   HTML | PDF
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