Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127

Density Functional Theory

                                          1  2  3   next >        View All
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Wei Wu, Zhen Tang, Peifeng Su
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 31 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 12 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
David B. Williams‐Young, Alessio Petrone, Shichao Sun, Torin F. Stetina, Patrick Lestrange, Chad E. Hoyer, Daniel R. Nascimento, Lauren Koulias, Andrew Wildman, Joseph Kasper, Joshua J. Goings, Feizhi Ding, A. Eugene DePrince, Edward F. Valeev, Xiaosong Li
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
Zhen Zhou, An Chen, Xu Zhang
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
Toni M. Maier, Alexei V. Arbuznikov, Martin Kaupp
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
Jun Zhao, Zheng‐Hang Qi, Yong Xu, Jun Dai, Xiao Cheng Zeng, Wanlin Guo, Jing Ma
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
Computational challenges in Astrochemistry

Advanced Review
Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini
Published Online: Nov 23 2017
DOI:10.1002/wcms.1349

Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis

Advanced Review
Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking
Published Online: Nov 10 2017
DOI:10.1002/wcms.1345

Abstract Full article on Wiley Online Library:   HTML | PDF
Software update: the ORCA program system, version 4.0

Software Focus
Frank Neese
Published Online: Jul 17 2017
DOI:10.1002/wcms.1327

Abstract Full article on Wiley Online Library:   HTML | PDF
Prospects of spintronics based on 2D materials

Advanced Review
Yuan Ping Feng, Lei Shen, Ming Yang, Aizhu Wang, Minggang Zeng, Qingyun Wu, Sandhya Chintalapati, Ching‐Ray Chang
Published Online: Apr 21 2017
DOI:10.1002/wcms.1313

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational design of two‐dimensional topological materials

Advanced Review
Feng Liu, Kyung‐Hwan Jin, Z. F. Wang
Published Online: Mar 23 2017
DOI:10.1002/wcms.1304

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure

Advanced Review
Johannes Hoja, Anthony M. Reilly, Alexandre Tkatchenko
Published Online: Dec 19 2016
DOI:10.1002/wcms.1294

Abstract Full article on Wiley Online Library:   HTML | PDF
Prediction of two‐dimensional materials by the global optimization approach

Overview
Teng Gu, Wei Luo, Hongjun Xiang
Published Online: Dec 16 2016
DOI:10.1002/wcms.1295

Abstract Full article on Wiley Online Library:   HTML | PDF
Challenges in large scale quantum mechanical calculations

Advanced Review
Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Published Online: Nov 07 2016
DOI:10.1002/wcms.1290

Abstract Full article on Wiley Online Library:   HTML | PDF
Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen

Advanced Review
Shashi P. Karna, Ravindra Pandey, Gaoxue Wang
Published Online: Sep 07 2016
DOI:10.1002/wcms.1280

Abstract Full article on Wiley Online Library:   HTML | PDF
The XYG3 type of doubly hybrid density functionals

Advanced Review
Neil Qiang Su, Xin Xu
Published Online: Jul 15 2016
DOI:10.1002/wcms.1274

Abstract Full article on Wiley Online Library:   HTML | PDF
                                          1  2  3   next >        View All

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts