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WIREs Comput Mol Sci
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Ab Initio Electronic Structure Methods

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Coupled cluster theory in the condensed phase within the singles‐T density scheme for the environment response

Advanced Review
Marco Caricato
Published Online: Jan 22 2020
DOI:10.1002/wcms.1463

Abstract Full article on Wiley Online Library:   HTML | PDF
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
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Software Focus
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw
Published Online: Jan 09 2020
DOI:10.1002/wcms.1462

Abstract Full article on Wiley Online Library:   HTML | PDF
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

Advanced Review
Patrick Bultinck, Ángel Martín Pendás, Stijn De Baerdemacker, Guillaume Acke
Published Online: Dec 30 2019
DOI:10.1002/wcms.1456

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
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
Ying Dai, Baibiao Huang, Wei Wei
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
Sergey I. Bokarev, Oliver Kühn
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
Fernando Martín, Alicia Palacios
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
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
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Advanced Review
Jin Zhao, Xiang Jiang, Yanan Wang, Hongli Guo, Lili Zhang, Chuanyu Zhao, Weibin Chu, Qijing Zheng
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
Roberto Di Remigio, Alexandre P. Bazanté, Ashutosh Kumar, T. Daniel Crawford
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
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