Computational Materials Science

Encoding the atomic structure for machine learning in materials science

Advanced Review
Shunning Li, Yuanji Liu, Dong Chen, Yi Jiang, Zhiwei Nie, Feng Pan
Published Online: Jun 18 2021
DOI:10.1002/wcms.1558

Abstract Full article on Wiley Online Library: HTML | PDF

Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

Advanced Review
Rajeev Ahuja, Deobrat Singh
Published Online: May 21 2021
DOI:10.1002/wcms.1547

Abstract Full article on Wiley Online Library: HTML | PDF

Computational design of two‐dimensional magnetic materials

Overview
Zhimei Sun, Naihua Miao
Published Online: May 15 2021
DOI:10.1002/wcms.1545

Abstract Full article on Wiley Online Library: HTML | PDF

Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques

Focus Article
Sergio Pablo‐García, Rodrigo García‐Muelas, Albert Sabadell‐Rendón, Núria López
Published Online: May 11 2021
DOI:10.1002/wcms.1540

Abstract Full article on Wiley Online Library: HTML | PDF

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
Anna Piras, Christopher Ehlert, Ganna Gryn'ova
Published Online: Mar 03 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
Wei Liu, Sha Yang, Jingtai Li, Guirong Su, Ji‐Chang Ren
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 10 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
Hong Jiang, Yue‐Chao Wang, Zhi‐Hao Cui, Min‐Ye Zhang
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

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Article Type

Encoding the atomic structure for machine learning in materials science

Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

Computational design of two‐dimensional magnetic materials

Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques

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

Sensing and sensitivity: Computational chemistry of graphene‐based sensors

One molecule, two states: Single molecular switch on metallic electrodes

Computational strategies to address the catalytic activity of nanoclusters

High‐throughput computational design of halide perovskites and beyond for optoelectronics

Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications

Molecular modeling of organic redox‐active battery materials

High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Computational predictions of two‐dimensional anode materials of metal‐ion batteries

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Machine learning and artificial neural network accelerated computational discoveries in materials science

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Surface hopping methods for nonadiabatic dynamics in extended systems

Simulation and design of energy materials accelerated by machine learning

Learning from nature: Understanding hydrogenase enzyme using computational approach

The electronic structure underlying electrocatalysis of two‐dimensional materials

Review of two‐dimensional materials for electrochemical CO2 reduction from a theoretical perspective

Stochastic density functional theory

Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

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