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WIREs Comput Mol Sci
Impact Factor: 25.113

Electronic Structure Theory

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Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations

Advanced Review
Saumik Sen, Rajiv K. Kar, Veniamin A. Borin, Igor Schapiro
Published Online: Jul 27 2021
DOI:10.1002/wcms.1562

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Recent progress on multiscale modeling of electrochemistry

Advanced Review
Xiao‐Hui Yang, Yong‐Bin Zhuang, Jia‐Xin Zhu, Jia‐Bo Le, Jun Cheng
Published Online: Jun 23 2021
DOI:10.1002/wcms.1559

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins

Focus Article
Maria Rossano‐Tapia, Alex Brown
Published Online: Jun 18 2021
DOI:10.1002/wcms.1557

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 effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

Advanced Review
Deobrat Singh, Rajeev Ahuja
Published Online: May 21 2021
DOI:10.1002/wcms.1547

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational design of two‐dimensional magnetic materials

Overview
Naihua Miao, Zhimei Sun
Published Online: May 15 2021
DOI:10.1002/wcms.1545

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding flavin electronic structure and spectra

Advanced Review
Rajiv K. Kar, Anne‐Frances Miller, Maria‐Andrea Mroginski
Published Online: May 11 2021
DOI:10.1002/wcms.1541

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
Núria López, Albert Sabadell‐Rendón, Rodrigo García‐Muelas, Sergio Pablo‐García
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
Selectivity in organocatalysis—From qualitative to quantitative predictive models

Focus Article
Alistair J. Sterling, Stamatia Zavitsanou, Joseph Ford, Fernanda Duarte
Published Online: Feb 18 2021
DOI:10.1002/wcms.1518

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
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials

Focus Article
Jorge Nochebuena, Sehr Naseem‐Khan, G. Andrés Cisneros
Published Online: Jan 12 2021
DOI:10.1002/wcms.1515

Abstract Full article on Wiley Online Library:   HTML | PDF
Aromaticity of nucleic acid bases

Overview
Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Published Online: Dec 13 2020
DOI:10.1002/wcms.1509

Abstract Full article on Wiley Online Library:   HTML | PDF
One molecule, two states: Single molecular switch on metallic electrodes

Advanced Review
Wei Liu, Sha Yang, Jingtai Li, Guirong Su, Ji‐Chang Ren
Published Online: Dec 11 2020
DOI:10.1002/wcms.1511

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational strategies to address the catalytic activity of nanoclusters

Focus Article
Akhil S. Nair, Biswarup Pathak
Published Online: Dec 10 2020
DOI:10.1002/wcms.1508

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic modeling of electrocatalysis: Are we there yet?

Overview
Nawras Abidi, Kang Rui Garrick Lim, Zhi Wei Seh, Stephan N. Steinmann
Published Online: Aug 26 2020
DOI:10.1002/wcms.1499

Abstract Full article on Wiley Online Library:   HTML | PDF
Applications of isodesmic‐type reactions for computational thermochemistry

Focus Article
Bun Chan, Eric Collins, Krishnan Raghavachari
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational design of halide perovskites and beyond for optoelectronics

Advanced Review
Kesong Yang, Yuheng Li
Published Online: Aug 18 2020
DOI:10.1002/wcms.1500

Abstract Full article on Wiley Online Library:   HTML | PDF
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