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WIREs Comput Mol Sci
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Expanding the boundaries of ligand–target modeling by exascale calculations

Advanced Review
Paolo Carloni, Ursula Rothlisberger, Giulia Rossetti, Viacheslav Bolnykh
Published Online: Apr 10 2021
DOI:10.1002/wcms.1535

Abstract Full article on Wiley Online Library:   HTML | PDF
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion

Advanced Review
Ángel Morales‐García, Francesc Viñes, José R. B. Gomes, Francesc Illas
Published Online: Apr 03 2021
DOI:10.1002/wcms.1530

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical modeling for interfacial catalysis

Overview
Lingyun Zhou, Lingshu Zhuo, Ruming Yuan, Gang Fu
Published Online: Apr 01 2021
DOI:10.1002/wcms.1531

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

Advanced Review
John M. Herbert
Published Online: Mar 24 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 18 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
Ganna Gryn'ova, Christopher Ehlert, Anna Piras
Published Online: Mar 04 2021
DOI:10.1002/wcms.1526

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanisms beyond energetics revealed by multiscale kinetic modeling of 2D‐material growth and nanocatalysis

Advanced Review
Huijun Jiang, Zhonghuai Hou
Published Online: Mar 02 2021
DOI:10.1002/wcms.1524

Abstract Full article on Wiley Online Library:   HTML | PDF
Gaussian accelerated molecular dynamics: Principles and applications

Advanced Review
Jinan Wang, Pablo R. Arantes, Apurba Bhattarai, Rohaine V. Hsu, Shristi Pawnikar, Yu‐ming M. Huang, Giulia Palermo, Yinglong Miao
Published Online: Mar 02 2021
DOI:10.1002/wcms.1521

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
Molecular diatomic spectroscopy data

Focus Article
Laura K. McKemmish
Published Online: Feb 26 2021
DOI:10.1002/wcms.1520

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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Toxicity prediction based on artificial intelligence: A multidisciplinary overview

Overview
Efrén Pérez Santín, Raquel Rodríguez Solana, Mariano González García, María Del Mar García Suárez, Gerardo David Blanco Díaz, María Dolores Cima Cabal, José Manuel Moreno Rojas, José Ignacio López Sánchez
Published Online: Feb 02 2021
DOI:10.1002/wcms.1516

Abstract Full article on Wiley Online Library:   HTML | PDF
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials

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

Abstract Full article on Wiley Online Library:   HTML | PDF
Toward computational design of chemical reactions with reaction phase diagram

Advanced Review
Jianping Xiao, Huijuan Jing, Ang Cao, Gangqiang Qin, Huan Li, Jun Long, Xiaoyan Fu, Chenxi Guo
Published Online: Jan 05 2021
DOI:10.1002/wcms.1514

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases

Advanced Review
José Peña‐Guerrero, Paul A. Nguewa, Alfonso T. García‐Sosa
Published Online: Jan 05 2021
DOI:10.1002/wcms.1513

Abstract Full article on Wiley Online Library:   HTML | PDF
QChASM: Quantum chemistry automation and structure manipulation

Software Focus
Steven E. Wheeler, Laura R. Andreola, Anthony J. Schaefer, Victoria M. Ingman
Published Online: Dec 20 2020
DOI:10.1002/wcms.1510

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling molecular kinetics with Milestoning

Advanced Review
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Published Online: Dec 18 2020
DOI:10.1002/wcms.1512

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 14 2020
DOI:10.1002/wcms.1509

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 11 2020
DOI:10.1002/wcms.1508

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

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

Abstract Full article on Wiley Online Library:   HTML | PDF

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