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Modelling of framework materials at multiple scales: current practices and open questions

preprint
submitted on 09.11.2018 and posted on 12.11.2018 by Guillaume Fraux, Siwar Chibani, François-Xavier Coudert
The last decade has seen an explosion of the family of framework materials and their study, both from the experimental and computational point of view. We propose here a short highlight of the current state of methodologies for modelling framework materials at multiple scales, putting together a brief review of new methods and recent endeavours in this area, as well as outlining some of the open challenges in this field. We will detail advances in atomistic simulation methods, the development of materials databases, and the growing use of machine learning for properties prediction.

Funding

Université de France (UNIV France)

GENCI

History

Email Address of Submitting Author

fx.coudert@chimieparistech.psl.eu

Institution

Chimie ParisTech, PSL University, CNRS

Country

France

ORCID For Submitting Author

0000-0001-5318-3910

Declaration of Conflict of Interest

No

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in Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

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