Ab initio prediction of the polymorph phase diagram for crystalline methanol-Reference-Cited by-同舟云学术

Ab initio prediction of the polymorph phase diagram for crystalline methanol

Published:2018 Issue:20 Volume:9 Page:4622-4629
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Červinka Ctirad¹²³⁴^ORCID,Beran Gregory J. O.⁵⁶⁷⁸^ORCID

Affiliation:

1. Department of Physical Chemistry

2. University of Chemistry and Technology Prague

3. CZ-16628 Prague 6

4. Czech Republic

5. Department of Chemistry

6. University of California

7. Riverside

8. USA

Abstract

Thermodynamic phase boundaries for three molecular crystal polymorphs are mapped out with ∼0.5 kJ mol⁻¹ accuracy.

Funder

National Science Foundation

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/SC/C8SC01237G

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