Recent developments in symmetry‐adapted perturbation theory
Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452
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Ab Initio Electronic Structure Methods
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Ab Initio Electronic Structure Methods
Range‐separated multiconfigurational density functional theory methods
Overview
Katarzyna Pernal, Michał Hapka
Published Online: Aug 13 2021
DOI:10.1002/wcms.1566
Restricted active space configuration interaction methods for strong correlation: Recent developments
Advanced Review
David Casanova
Published Online: Jul 13 2021
DOI:10.1002/wcms.1561
WebMO: Web‐based computational chemistry calculations in education and research
Software Focus
William F. Polik, J. R. Schmidt
Published Online: Jun 03 2021
DOI:10.1002/wcms.1554
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling
Software Focus
Samer Gozem, Anna I. Krylov
Published Online: Jun 01 2021
DOI:10.1002/wcms.1546
Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques
Focus Article
Sergio Pablo‐García, Rodrigo García‐Muelas, Albert Sabadell‐Rendón, Núria López
Published Online: May 11 2021
DOI:10.1002/wcms.1540
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
Focus Article
Junzi Liu, Lan Cheng
Published Online: May 05 2021
DOI:10.1002/wcms.1536
Dielectric continuum methods for quantum chemistry
Advanced Review
John M. Herbert
Published Online: Mar 23 2021
DOI:10.1002/wcms.1519
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
Software Focus
Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Adrian L. Dempwolff, Iulia E. Brumboiu, Thomas Fransson, Andreas Dreuw, Patrick Norman
Published Online: Mar 17 2021
DOI:10.1002/wcms.1528
Modeling of the spectroscopy of core electrons with density functional theory
Advanced Review
Nicholas A. Besley
Published Online: Mar 10 2021
DOI:10.1002/wcms.1527
Sensing and sensitivity: Computational chemistry of graphene‐based sensors
Focus Article
Anna Piras, Christopher Ehlert, Ganna Gryn'ova
Published Online: Mar 03 2021
DOI:10.1002/wcms.1526
Incremental treatments of the full configuration interaction problem
Advanced Review
Janus J. Eriksen, Jürgen Gauss
Published Online: Feb 27 2021
DOI:10.1002/wcms.1525
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
Focus Article
Mickaël Véril, Anthony Scemama, Michel Caffarel, Filippo Lipparini, Martial Boggio‐Pasqua, Denis Jacquemin, Pierre‐François Loos
Published Online: Feb 17 2021
DOI:10.1002/wcms.1517
Extended tight‐binding quantum chemistry methods
Advanced Review
Stefan Grimme, Sebastian Spicher, Jakob Seibert, Philipp Pracht, Andreas Hansen, Sebastian Ehlert, Eike Caldeweyher, Christoph Bannwarth
Published Online: Aug 09 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 20 2020
DOI:10.1002/wcms.1492
The prospects of quantum computing in computational molecular biology
Advanced Review
Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Published Online: May 22 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
Hong Jiang, Yue‐Chao Wang, Zhi‐Hao Cui, Min‐Ye Zhang
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 24 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