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WIREs Comput Mol Sci
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Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 11 Issue 5 (September 2021)
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Cover Image

Cover Image, Volume 11, Issue 5
Published Online: Aug 05 2021
DOI: 10.1002/wcms.1569
The cover image is based on the Focus Article Sensing and sensitivity: Computational chemistry of graphene‐based sensors by Anna Piras, Christopher Ehlert, and Ganna Gryn'ova., https://doi.org/10.1002/wcms.1526.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Toxicity prediction based on artificial intelligence: A multidisciplinary overview
Published Online: Feb 01 2021
DOI: 10.1002/wcms.1516
Artificial Intelligence for Toxicological Predictions
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Gaussian accelerated molecular dynamics: Principles and applications
Published Online: Mar 01 2021
DOI: 10.1002/wcms.1521
Gaussian accelerated molecular dynamics (GaMD) and its applications to a wide range of biological systems.
Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanisms beyond energetics revealed by multiscale kinetic modeling of 2D‐material growth and nanocatalysis
Published Online: Mar 01 2021
DOI: 10.1002/wcms.1524
Multi‐scale calculation and kinetic modeling revealing mechanism beyond energetics in complex chemical systems.
Abstract Full article on Wiley Online Library:   HTML | PDF
Incremental treatments of the full configuration interaction problem
Published Online: Feb 27 2021
DOI: 10.1002/wcms.1525
Many‐Body Expanded Full Configuration Interaction (MBE‐FCI) as a generalizable, incremental approximation to exact diagonalization in electronic structure theory.
Abstract Full article on Wiley Online Library:   HTML | PDF
Toward computational design of chemical reactions with reaction phase diagram
Published Online: Jan 05 2021
DOI: 10.1002/wcms.1514
We review the approach of Reaction Phase Diagram to elucidate reaction mechanism, activity, and selectivity variation over a set of catalysts, providing a guideline for the rational design of novel catalysts.
Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases
Published Online: Jan 05 2021
DOI: 10.1002/wcms.1513
Machine learning (ML), artificial intelligence (AI), and data science techniques for drug design and neglected diseases.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Articles

Sensing and sensitivity: Computational chemistry of graphene‐based sensors
Published Online: Mar 03 2021
DOI: 10.1002/wcms.1526
Graphene‐based materials are uniquely suited for electrochemical sensing of biological and environmental analytes. Computational modeling of adsorption complexes and their response properties is challenging yet vital for rationalizing and improving the sensing performance.
Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular diatomic spectroscopy data
Published Online: Feb 25 2021
DOI: 10.1002/wcms.1520
The variety of diatomic spectroscopy data produced, modelled and used
Abstract Full article on Wiley Online Library:   HTML | PDF
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
Published Online: Feb 17 2021
DOI: 10.1002/wcms.1517
QUEST: a dataset of highly accurate excitation energies.
Abstract Full article on Wiley Online Library:   HTML | PDF
Selectivity in organocatalysis—From qualitative to quantitative predictive models
Published Online: Feb 17 2021
DOI: 10.1002/wcms.1518
From back‐of‐the‐envelope sketches to machine learning models: A review of the role of computational chemistry and its evolution in the field of organocatalysis.
Abstract Full article on Wiley Online Library:   HTML | PDF

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