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WIREs Comput Mol Sci
Impact Factor: 16.778

Electronic Structure Theory

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Atomistic modeling of electrocatalysis: Are we there yet?

Overview
Stephan N. Steinmann, Zhi Wei Seh, Kang Rui Garrick Lim, Nawras Abidi
Published Online: Aug 26 2020
DOI:10.1002/wcms.1499

Abstract Full article on Wiley Online Library:   HTML | PDF
Applications of isodesmic‐type reactions for computational thermochemistry

Focus Article
Bun Chan, Eric Collins, Krishnan Raghavachari
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501

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
Extended tight‐binding quantum chemistry methods

Advanced Review
Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Philipp Pracht, Jakob Seibert, Sebastian Spicher, Stefan Grimme
Published Online: Aug 10 2020
DOI:10.1002/wcms.1493

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

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

Abstract Full article on Wiley Online Library:   HTML | PDF
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

Advanced Review
Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Benjamin P. Pritchard, T. Daniel Crawford
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491

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

Focus Article
Rocco Peter Fornari, Piotr de Silva
Published Online: Jul 27 2020
DOI:10.1002/wcms.1495

Abstract Full article on Wiley Online Library:   HTML | PDF
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Software Focus
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Published Online: Jul 26 2020
DOI:10.1002/wcms.1494

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles dynamics of photoexcited molecules and materials towards a quantum description

Advanced Review
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
Published Online: Jul 21 2020
DOI:10.1002/wcms.1492

Abstract Full article on Wiley Online Library:   HTML | PDF
On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE

Advanced Review
Igor Ying Zhang, Xin Xu
Published Online: Jun 23 2020
DOI:10.1002/wcms.1490

Abstract Full article on Wiley Online Library:   HTML | PDF
DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations

Advanced Review
Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, Michele Pavanello
Published Online: Jun 19 2020
DOI:10.1002/wcms.1482

Abstract Full article on Wiley Online Library:   HTML | PDF
The prospects of quantum computing in computational molecular biology

Advanced Review
Charlotte M. Deane, Simon C. Benjamin, Garrett M. Morris, Jiye Shi, Martin Strahm, Carlos Outeiral
Published Online: May 23 2020
DOI:10.1002/wcms.1481

Abstract Full article on Wiley Online Library:   HTML | PDF
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Advanced Review
Elfi Kraka, Wenli Zou, Yunwen Tao
Published Online: May 11 2020
DOI:10.1002/wcms.1480

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
Multi‐coefficients correlation methods

Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 24 2020
DOI:10.1002/wcms.1474

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
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway

Focus Article
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
Published Online: Mar 15 2020
DOI:10.1002/wcms.1471

Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled cluster theory in the condensed phase within the singles‐T density scheme for the environment response

Advanced Review
Marco Caricato
Published Online: Jan 22 2020
DOI:10.1002/wcms.1463

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Peifeng Su, Zhen Tang, Wei Wu
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460

Abstract Full article on Wiley Online Library:   HTML | PDF
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Software Focus
Andreas Dreuw, Dirk R. Rehn, Thomas Fransson, Maximilian Scheurer, Michael F. Herbst
Published Online: Jan 09 2020
DOI:10.1002/wcms.1462

Abstract Full article on Wiley Online Library:   HTML | PDF
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

Advanced Review
Guillaume Acke, Stijn De Baerdemacker, Ángel Martín Pendás, Patrick Bultinck
Published Online: Dec 30 2019
DOI:10.1002/wcms.1456

Abstract Full article on Wiley Online Library:   HTML | PDF
Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Focus Article
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461

Abstract Full article on Wiley Online Library:   HTML | PDF
VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Software Focus
Zilvinas Rinkevicius, Xin Li, Olav Vahtras, Karan Ahmadzadeh, Manuel Brand, Magnus Ringholm, Nanna Holmgaard List, Maximilian Scheurer, Mikael Scott, Andreas Dreuw, Patrick Norman
Published Online: Dec 11 2019
DOI:10.1002/wcms.1457

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments in symmetry‐adapted perturbation theory

Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452

Abstract Full article on Wiley Online Library:   HTML | PDF
Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Advanced Review
Róbert Izsák
Published Online: Sep 12 2019
DOI:10.1002/wcms.1445

Abstract Full article on Wiley Online Library:   HTML | PDF
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