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WIREs Comput Mol Sci
Impact Factor: 14.016
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 7 Issue 1 (January/February 2017)
Page 0 - 0

Cover Image

Cover Image, Volume 7, Issue 1
Published Online: Jan 12 2017
DOI: 10.1002/wcms.1302
The cover image, by Sathish Ramakrishnan et al., is based on the Overview Organic–inorganic interface simulation for new material discoveries, DOI: 10.1002/wcms.1277.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Organic–inorganic interface simulation for new material discoveries
Published Online: Sep 01 2016
DOI: 10.1002/wcms.1277
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure
Published Online: Dec 19 2016
DOI: 10.1002/wcms.1294
First‐principles methods can nowadays not only be used to accurately model structures and stabilities of molecular crystals, but also to calculate vibrational‐ and elastic properties, thermal expansion coefficients, and heat capacities, as shown in the figure.
Abstract Full article on Wiley Online Library:   HTML | PDF
Challenges in large scale quantum mechanical calculations
Published Online: Nov 07 2016
DOI: 10.1002/wcms.1290
Overview of the popular methods used in simulations of systems with atomistic resolution, showing the typical length scales over which they are applied as well as the degree of transferability of each method, i.e., the extent to which they give accurate results across different systems without re‐tuning.
Abstract Full article on Wiley Online Library:   HTML | PDF
Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen
Published Online: Sep 07 2016
DOI: 10.1002/wcms.1280
Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments of first‐principles force fields
Published Online: Sep 07 2016
DOI: 10.1002/wcms.1282
Abstract Full article on Wiley Online Library:   HTML | PDF

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