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WIREs Comput Mol Sci
Impact Factor: 8.127

Current Issue

Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 9 Issue 6 (November 2019)
Page 0 - 0

Cover Image

Cover Image, Volume 9, Issue 6
Published Online: Oct 17 2019
DOI: 10.1002/wcms.1451
The cover image is based on the Advanced Review Formatting biological big data for modern machine learning in drug discovery, by Miquel Duran‐Frigola, Adrià Fernández‐Torras, Martino Bertoni and Patrick Aloy. https://doi.org/10.1002/wcms.1408
Abstract Full article on Wiley Online Library:   HTML | PDF

Editorial Commentary

Walter Thiel 1949–2019: An editorial essay
Published Online: Sep 26 2019
DOI: 10.1002/wcms.1447
Abstract Full article on Wiley Online Library:   PDF

Overview

Review of two‐dimensional materials for electrochemical CO2 reduction from a theoretical perspective
Published Online: Apr 24 2019
DOI: 10.1002/wcms.1416
Two‐dimensional materials are good candidates for electrochemical CO2 reduction.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Surface‐supported cluster catalysis: Ensembles of metastable states run the show
Published Online: May 28 2019
DOI: 10.1002/wcms.1420
Subnano cluster catalysts can have extraordinary properties governed by their highly dynamic nature, which calls for a new modeling paradigm, breaks rules, and opens new opportunities in catalysis.
Abstract Full article on Wiley Online Library:   HTML | PDF
The electronic structure underlying electrocatalysis of two‐dimensional materials
Published Online: May 07 2019
DOI: 10.1002/wcms.1418
Schematic presentation of the relations among the atomic structure (left), electronic structure (right) and the electrocatalytic activity (top).
Abstract Full article on Wiley Online Library:   HTML | PDF
Stochastic density functional theory
Published Online: Apr 17 2019
DOI: 10.1002/wcms.1412
Stochastic resolution of the identity matrix.
Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
Published Online: Mar 14 2019
DOI: 10.1002/wcms.1411
The non adiabatic molecular dynamics have been used to investigate the excited carrier dynamics and their couplings with complex environment in condensed matter systems.
Abstract Full article on Wiley Online Library:   HTML | PDF
Formatting biological big data for modern machine learning in drug discovery
Published Online: Dec 27 2018
DOI: 10.1002/wcms.1408
Embedding of large and heterogeneous biological networks.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

LASP: Fast global potential energy surface exploration
Published Online: Mar 10 2019
DOI: 10.1002/wcms.1415
LASP is an atomistic simulation package targeted for solving the complex PES problems using the global neural network potentials.
Abstract Full article on Wiley Online Library:   HTML | PDF

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