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WIREs Comput Mol Sci
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  • X Ab Initio Electronic Structure Methods

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Ab Initio Electronic Structure Methods

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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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Dielectric continuum methods for quantum chemistry

Advanced Review
John M. Herbert
Published Online: Mar 23 2021
DOI:10.1002/wcms.1519

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Sensing and sensitivity: Computational chemistry of graphene‐based sensors

Focus Article
Anna Piras, Christopher Ehlert, Ganna Gryn'ova
Published Online: Mar 04 2021
DOI:10.1002/wcms.1526

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
QUESTDB: A database of highly accurate excitation energies for the electronic structure community

Focus Article
Pierre‐François Loos, Denis Jacquemin, Martial Boggio‐Pasqua, Filippo Lipparini, Michel Caffarel, Anthony Scemama, Mickaël Véril
Published Online: Feb 17 2021
DOI:10.1002/wcms.1517

Abstract Full article on Wiley Online Library:   HTML | PDF
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 09 2020
DOI:10.1002/wcms.1493

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Multi‐coefficients correlation methods

Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 24 2020
DOI:10.1002/wcms.1474

Abstract Full article on Wiley Online Library:   HTML | PDF
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
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