The quantum chemistry of attosecond molecular science
Advanced Review
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430
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Ab Initio Electronic Structure Methods
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Ab Initio Electronic Structure Methods
Dielectric continuum methods for quantum chemistry
Advanced Review
John M. Herbert
Published Online: Mar 24 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 18 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
Ganna Gryn'ova, Christopher Ehlert, Anna Piras
Published Online: Mar 04 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
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
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
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
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
Yunwen Tao, Wenli Zou, Elfi Kraka
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 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
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw
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
Xiaosong Li, Edward F. Valeev, A. Eugene DePrince, Feizhi Ding, Joshua J. Goings, Joseph Kasper, Andrew Wildman, Lauren Koulias, Daniel R. Nascimento, Chad E. Hoyer, Patrick Lestrange, Torin F. Stetina, Shichao Sun, Alessio Petrone, David B. Williams‐Young
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
Oliver Kühn, Sergey I. Bokarev
Published Online: Jul 24 2019
DOI:10.1002/wcms.1433