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WIREs Comput Mol Sci
Impact Factor: 14.016

Electronic Structure Theory

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BAGEL : Brilliantly Advanced General Electronic‐structure Library

Software Focus
Toru Shiozaki
Published Online: Aug 29 2017
DOI:10.1002/wcms.1331

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
The fragment molecular orbital method: theoretical development, implementation in GAMESS , and applications

Advanced Review
Dmitri G. Fedorov
Published Online: Jun 20 2017
DOI:10.1002/wcms.1322

Abstract Full article on Wiley Online Library:   HTML | PDF
The divide–expand–consolidate coupled cluster scheme

Advanced Review
Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Kasper Kristensen, Poul Jørgensen
Published Online: Jun 05 2017
DOI:10.1002/wcms.1319

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
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

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
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300

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

Abstract Full article on Wiley Online Library:   HTML | PDF
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Overview
Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria João Ramos
Published Online: Sep 01 2016
DOI:10.1002/wcms.1281

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
GW method and Bethe–Salpeter equation for calculating electronic excitations

Advanced Review
Xia Leng, Fan Jin, Min Wei, Yuchen Ma
Published Online: May 05 2016
DOI:10.1002/wcms.1265

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum mechanics/molecular mechanics methods

Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255

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
Pierre‐François Loos, Peter M. W. Gill
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
Nonlinear optical properties in open‐shell molecular systems

Overview
Masayoshi Nakano, Benoît Champagne
Published Online: Feb 25 2016
DOI:10.1002/wcms.1242

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
A computational chemist's guide to accurate thermochemistry for organic molecules

Advanced Review
Amir Karton
Published Online: Feb 15 2016
DOI:10.1002/wcms.1249

Abstract Full article on Wiley Online Library:   HTML | PDF
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