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
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Ab Initio Electronic Structure Methods
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Ab Initio Electronic Structure Methods
Extended tight‐binding quantum chemistry methods
Advanced Review
Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Philipp Pracht, Jakob Seibert, Sebastian Spicher, Stefan Grimme
Published Online: Aug 10 2020
DOI:10.1002/wcms.1493
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
Advanced Review
Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Benjamin P. Pritchard, T. Daniel Crawford
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
Software Focus
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Published Online: Jul 26 2020
DOI:10.1002/wcms.1494
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
The prospects of quantum computing in computational molecular biology
Advanced Review
Charlotte M. Deane, Simon C. Benjamin, Garrett M. Morris, Jiye Shi, Martin Strahm, Carlos Outeiral
Published Online: May 23 2020
DOI:10.1002/wcms.1481
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
Advanced Review
Elfi Kraka, Wenli Zou, Yunwen Tao
Published Online: May 11 2020
DOI:10.1002/wcms.1480
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments
Advanced Review
Min‐Ye Zhang, Zhi‐Hao Cui, Yue‐Chao Wang, Hong Jiang
Published Online: Apr 16 2020
DOI:10.1002/wcms.1476
Multi‐coefficients correlation methods
Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 25 2020
DOI:10.1002/wcms.1474
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
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
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
Software Focus
Andreas Dreuw, Dirk R. Rehn, Thomas Fransson, Maximilian Scheurer, Michael F. Herbst
Published Online: Jan 09 2020
DOI:10.1002/wcms.1462
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
Advanced Review
Guillaume Acke, Stijn De Baerdemacker, Ángel Martín Pendás, Patrick Bultinck
Published Online: Dec 30 2019
DOI:10.1002/wcms.1456
Recent developments in symmetry‐adapted perturbation theory
Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452
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
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
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
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
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
The quantum chemistry of attosecond molecular science
Advanced Review
Fernando Martín, Alicia Palacios
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430
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
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
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
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
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