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WIREs Comput Mol Sci
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Density Functional Theory

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Modeling of the spectroscopy of core electrons with density functional theory

Advanced Review
Nicholas A. Besley
Published Online: Mar 10 2021
DOI:10.1002/wcms.1527

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
Selectivity in organocatalysis—From qualitative to quantitative predictive models

Focus Article
Alistair J. Sterling, Stamatia Zavitsanou, Joseph Ford, Fernanda Duarte
Published Online: Feb 18 2021
DOI:10.1002/wcms.1518

Abstract Full article on Wiley Online Library:   HTML | PDF
Aromaticity of nucleic acid bases

Overview
Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Published Online: Dec 14 2020
DOI:10.1002/wcms.1509

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
Atomistic modeling of electrocatalysis: Are we there yet?

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

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
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 20 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
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
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
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
Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Focus Article
Shubin Liu, Dongbo Zhao, Bin Wang, Chunying Rong
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
Patrick Norman, Andreas Dreuw, Mikael Scott, Maximilian Scheurer, Nanna Holmgaard List, Magnus Ringholm, Manuel Brand, Karan Ahmadzadeh, Olav Vahtras, Xin Li, Zilvinas Rinkevicius
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
The Chronus Quantum software package

Advanced Review
Xiaosong Li, Edward F. Valeev, A. Eugene DePrince, Feizhi Ding, Joshua J. Goings, Joseph Kasper, Andrew Wildman, Lauren Koulias, Daniel R. Nascimento, Chad E. Hoyer, Patrick Lestrange, Torin F. Stetina, Shichao Sun, Alessio Petrone, David B. Williams‐Young
Published Online: Sep 10 2019
DOI:10.1002/wcms.1436

Abstract Full article on Wiley Online Library:   HTML | PDF
Making machine learning a useful tool in the accelerated discovery of transition metal complexes

Opinion
Heather J. Kulik
Published Online: Aug 02 2019
DOI:10.1002/wcms.1439

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
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Advanced Review
Miquel Solà
Published Online: Dec 14 2018
DOI:10.1002/wcms.1404

Abstract Full article on Wiley Online Library:   HTML | PDF
The DFT/MRCI method

Advanced Review
Christel M. Marian, Adrian Heil, Martin Kleinschmidt
Published Online: Oct 23 2018
DOI:10.1002/wcms.1394

Abstract Full article on Wiley Online Library:   HTML | PDF
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