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WIREs Comput Mol Sci
Impact Factor: 8.127

Electronic Structure Theory

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

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

Advanced Review
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
Published Online: May 31 2019
DOI:10.1002/wcms.1419

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
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
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
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
Material descriptors for photocatalyst/catalyst design

Advanced Review
Jun Jiang, Edward Sharman, Li Yang, Guozhen Zhang, Xijun Wang
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
Bernard Kirtman, Simone Salustro, Jacopo Baima, Silvia Casassa, Michel Rérat, Lorenzo Maschio, Bartolomeo Civalleri, Claudio M. Zicovich‐Wilson, Roberto Orlando, Alessandro Erba, Roberto Dovesi
Published Online: Mar 04 2018
DOI:10.1002/wcms.1360

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
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