Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol
Author:
Affiliation:
1. Department of Physical Chemistry
2. University of Chemistry and Technology Prague
3. CZ-166 28 Prague 6
4. Czech Republic
5. Department of Chemistry
6. University of California
7. Riverside
8. USA
Abstract
To investigate the performance of quasi-harmonic electronic structure methods for modeling molecular crystals at finite temperatures and pressures, thermodynamic properties are calculated for the low-temperature α polymorph of crystalline methanol and their computational uncertainties are analyzed.
Funder
Grantová Agentura České Republiky
Division of Chemistry
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP06605H
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