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Crystal structure prediction: reflections on present status and challenges

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Abstract

Long thought to be impossible, crystal structure prediction (CSP) is a thriving field today, with many important discoveries in fields as diverse as computational materials discovery, drug design, high-pressure chemistry and mineralogy of the Earth's and planetary interiors. However, major challenges remain, warranting more research. In these Concluding Remarks, I try to summarize my personal view of the enormous progress made in the field of CSP and the open questions and challenges that keep this field more exciting than ever.

Graphical abstract: Crystal structure prediction: reflections on present status and challenges

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Publication details

The article was received on 30 Aug 2018, accepted on 30 Aug 2018 and first published on 11 Oct 2018


Article type: Paper
DOI: 10.1039/C8FD90033G
Citation: Faraday Discuss., 2018, Advance Article
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    Crystal structure prediction: reflections on present status and challenges

    A. R. Oganov, Faraday Discuss., 2018, Advance Article , DOI: 10.1039/C8FD90033G

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