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WIREs Comput Mol Sci
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Density Functional Theory

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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 de Silva
Published Online: Jul 27 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 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
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 25 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
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
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
Roi Baer, Daniel Neuhauser, Eran Rabani, Ben Shpiro, Marcel D. Fabian
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
Martin Kleinschmidt, Adrian Heil, Christel M. Marian
Published Online: Oct 23 2018
DOI:10.1002/wcms.1394

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
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Advanced Review
Martin Kaupp, Alexei V. Arbuznikov, Toni M. Maier
Published Online: Jul 20 2018
DOI:10.1002/wcms.1378

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

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
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
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
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