Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
Author:
Affiliation:
1. Department of Chemistry
2. University of California
3. Riverside
4. USA
5. Xtalpi, Inc.
6. Cambridge
Abstract
Widely used crystal structure prediction models based on density functional theory can perform poorly for conformational polymorphs, but a new model corrects those polymorph stability rankings.
Funder
National Institutes of Health
Division of Chemistry
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/SC/C9SC05689K
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