Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion-Reference-Cited by-同舟云学术

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion

Published:2018 Issue: Volume:211 Page:181-207
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

McKinley Jessica L.¹²³⁴,Beran Gregory J. O.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. University of California

3. Riverside

4. USA

Abstract

Hybrid quasi-harmonic electronic structure strategies can predict molecular crystal thermal expansion and thermochemistry in good agreement with experiments at reasonable computational cost.

Funder

National Science Foundation

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00048D

Reference115 articles.

1. Predicting crystal structures of organic compounds

2. Can computed crystal energy landscapes help understand pharmaceutical solids?

3. The potential of computed crystal energy landscapes to aid solid-form development

4. Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

5. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

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