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WIREs Comput Mol Sci
Impact Factor: 8.127

Ab Initio Electronic Structure Methods

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Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Advanced Review
Róbert Izsák
Published Online: Sep 12 2019
DOI:10.1002/wcms.1445

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
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Advanced Review
Giovanni Bistoni
Published Online: Aug 22 2019
DOI:10.1002/wcms.1442

Abstract Full article on Wiley Online Library:   HTML | PDF
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Advanced Review
Wei Wei, Baibiao Huang, Ying Dai
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical X‐ray spectroscopy of transition metal compounds

Advanced Review
Oliver Kühn, Sergey I. Bokarev
Published Online: Jul 24 2019
DOI:10.1002/wcms.1433

Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemistry of attosecond molecular science

Advanced Review
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

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
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Advanced Review
Qijing Zheng, Weibin Chu, Chuanyu Zhao, Lili Zhang, Hongli Guo, Yanan Wang, Xiang Jiang, Jin Zhao
Published Online: Mar 14 2019
DOI:10.1002/wcms.1411

Abstract Full article on Wiley Online Library:   HTML | PDF
The SMFA program for quantum chemistry calculations on large molecules

Software Focus
Rika Kobayashi, Matthew A. Addicoat, Andrew T.B. Gilbert, Roger D. Amos, Michael A. Collins
Published Online: Mar 01 2019
DOI:10.1002/wcms.1413

Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

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
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems

Advanced Review
Lisa Pecher, Ralf Tonner
Published Online: Nov 16 2018
DOI:10.1002/wcms.1401

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
Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Advanced Review
Qianli Ma, Hans‐Joachim Werner
Published Online: Jul 11 2018
DOI:10.1002/wcms.1371

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

Advanced Review
Mario Motta, Shiwei Zhang
Published Online: May 25 2018
DOI:10.1002/wcms.1364

Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach

Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357

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
Real‐time time‐dependent electronic structure theory

Advanced Review
Joshua J. Goings, Patrick J. Lestrange, Xiaosong Li
Published Online: Sep 28 2017
DOI:10.1002/wcms.1341

Abstract Full article on Wiley Online Library:   HTML | PDF
PySCF: the Python‐based simulations of chemistry framework

Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Poul Jørgensen, Kasper Kristensen, Dmytro Bykov, Pablo Baudin, Thomas Kjærgaard
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
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