Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?-Reference-Cited by-同舟云学术

Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?

Published:2018 Issue: Volume:211 Page:9-30
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Price Sarah L.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. University College London

3. London WC1H 0AJ

4. UK

Abstract

Given that many important materials persist, and indeed may be formed, when they are not the most thermodynamically stable structure, we need to define what would be required of an ideal CSP code.

Funder

Eli Lilly and Company

Engineering and Physical Sciences Research Council

Research Councils UK

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00121A

Reference80 articles.

1. Crystals from first principles

2. W. C. McCrone , Polymorphism , in Physics and Chemistry of the Organic Solid State , ed. D. Fox , M. M. Labes and A. Weissberger , Wiley Interscience , New York , 1965 , Vol. II , pp. 725–767

3. Ab initio prediction of the polymorph phase diagram for crystalline methanol

4. Structures and stability of calcium and magnesium carbonates at mantle pressures

5. Postaragonite phases of CaCO3 at lower mantle pressures

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