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Density Functional 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
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
Sheng Meng, Cui Zhang, Chao Lian, Daqiang Chen, Peiwei You
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
Xin Xu, Igor Ying Zhang
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
Michele Pavanello, Alessandro Genova, Wenhui Mi, Kaili Jiang, Xuecheng Shao
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
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
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
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
Gernot Frenking, Diego M. Andrada, Moritz von Hopffgarten, Lili Zhao
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
Ching‐Ray Chang, Sandhya Chintalapati, Qingyun Wu, Minggang Zeng, Aizhu Wang, Ming Yang, Lei Shen, Yuan Ping Feng
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
Z. F. Wang, Kyung‐Hwan Jin, Feng Liu
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
Luigi Genovese, Michel Masella, Thierry Deutsch, Georg Huhs, Stephan Mohr, Laura E. Ratcliff
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
Calculations of magnetically induced current densities: theory and applications

Advanced Review
Dage Sundholm, Heike Fliegl, Raphael J.F. Berger
Published Online: Jun 13 2016
DOI:10.1002/wcms.1270

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications

Advanced Review
Aijun Du
Published Online: May 26 2016
DOI:10.1002/wcms.1266

Abstract Full article on Wiley Online Library:   HTML | PDF
The Baldwin rules: revised and extended

Advanced Review
Kerry Gilmore, Rana K. Mohamed, Igor V. Alabugin
Published Online: Apr 27 2016
DOI:10.1002/wcms.1261

Abstract Full article on Wiley Online Library:   HTML | PDF
The uniform electron gas

Advanced Review
Peter M. W. Gill, Pierre‐François Loos
Published Online: Apr 22 2016
DOI:10.1002/wcms.1257

Abstract Full article on Wiley Online Library:   HTML | PDF
Going beyond the vertical approximation with time‐dependent density functional theory

Advanced Review
Fabrizio Santoro, Denis Jacquemin
Published Online: Apr 22 2016
DOI:10.1002/wcms.1260

Abstract Full article on Wiley Online Library:   HTML | PDF
Mixing of intermolecular and intramolecular vibrations in optical phonon modes: terahertz spectroscopy and solid‐state density functional theory

Advanced Review
Feng Zhang, Houng‐Wei Wang, Keisuke Tominaga, Michitoshi Hayashi
Published Online: Mar 31 2016
DOI:10.1002/wcms.1256

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing optical properties of ultra‐thin crystals

Overview
H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger, F. M. Peeters
Published Online: Feb 19 2016
DOI:10.1002/wcms.1252

Abstract Full article on Wiley Online Library:   HTML | PDF
Computationally deciphering palladium‐catalyzed reaction mechanisms

Advanced Review
Theresa Sperger, Henry C. Fisher, Franziska Schoenebeck
Published Online: Feb 11 2016
DOI:10.1002/wcms.1244

Abstract Full article on Wiley Online Library:   HTML | PDF
What can molecular simulation do for global warming?

Advanced Review
Ziqi Tian, Sheng Dai, De‐en Jiang
Published Online: Jan 21 2016
DOI:10.1002/wcms.1241

Abstract Full article on Wiley Online Library:   HTML | PDF
Phosphorene: what can we know from computations?

Overview
Yu Jing, Xu Zhang, Zhen Zhou
Published Online: Nov 06 2015
DOI:10.1002/wcms.1234

Abstract Full article on Wiley Online Library:   HTML | PDF
Addressing the stereochemistry of complex organic molecules by density functional theory‐NMR

Advanced Review
Alessandro Bagno, Giacomo Saielli
Published Online: Dec 17 2014
DOI:10.1002/wcms.1214

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiresolution calculation of ionic liquids

Overview
Barbara Kirchner, Oldamur Hollóczki, José Nuno Canongia Lopes, Agílio A. H. Pádua
Published Online: Dec 05 2014
DOI:10.1002/wcms.1212

Abstract Full article on Wiley Online Library:   HTML | PDF
Correct electrostatic treatment of noncovalent interactions: the importance of polarization

Overview
Timothy Clark, Peter Politzer, Jane S. Murray
Published Online: Dec 01 2014
DOI:10.1002/wcms.1210

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules

Advanced Review
Michael Filatov
Published Online: Nov 17 2014
DOI:10.1002/wcms.1209

Abstract Full article on Wiley Online Library:   HTML | PDF
Long‐range correction for density functional theory

Advanced Review
Takao Tsuneda, Kimihiko Hirao
Published Online: Aug 12 2014
DOI:10.1002/wcms.1178

Abstract Full article on Wiley Online Library:   HTML | PDF
Double‐hybrid density functionals

Advanced Review
Lars Goerigk, Stefan Grimme
Published Online: Jul 25 2014
DOI:10.1002/wcms.1193

Abstract Full article on Wiley Online Library:   HTML | PDF
Electronic structure of conducting organic polymers: insights from time‐dependent density functional theory

Advanced Review
Ulrike Salzner
Published Online: Jul 07 2014
DOI:10.1002/wcms.1194

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Advanced Review
Georg Jansen
Published Online: Aug 22 2013
DOI:10.1002/wcms.1164

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical studies of nucleic acids folding

Overview
Martin Zacharias, Mahmut Kara
Published Online: Jul 12 2013
DOI:10.1002/wcms.1146

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical models of DNA flexibility

Overview
Tomáš Dršata, Filip Lankaš
Published Online: Feb 14 2013
DOI:10.1002/wcms.1144

Abstract Full article on Wiley Online Library:   HTML | PDF
Coarse‐grained models of protein folding as detailed tools to connect with experiments

Overview
Athi N. Naganathan
Published Online: Nov 29 2012
DOI:10.1002/wcms.1133

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent trends in conformational analysis

Advanced Review
Andrea Mazzanti, Daniele Casarini
Published Online: Nov 21 2011
DOI:10.1002/wcms.96

Abstract Full article on Wiley Online Library:   HTML | PDF
Car–Parrinello molecular dynamics

Advanced Review
Jürg Hutter
Published Online: Sep 15 2011
DOI:10.1002/wcms.90

Abstract Full article on Wiley Online Library:   HTML | PDF
Circular dichroism: electronic

Advanced Review
Ingolf Warnke, Filipp Furche
Published Online: Jul 05 2011
DOI:10.1002/wcms.55

Abstract Full article on Wiley Online Library:   HTML | PDF
Density functional theory with London dispersion corrections

Advanced Review
Stefan Grimme
Published Online: Mar 16 2011
DOI:10.1002/wcms.30

Abstract Full article on Wiley Online Library:   HTML | PDF
Carbocations

Advanced Review
Donald H. Aue
Published Online: Mar 10 2011
DOI:10.1002/wcms.12

Abstract Full article on Wiley Online Library:   HTML | PDF
The Cope rearrangement—the first born of a great family

Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17

Abstract Full article on Wiley Online Library:   HTML | PDF
Organocatalysis: Cinchona catalysts

Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2

Abstract Full article on Wiley Online Library:   HTML | PDF
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