期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 12, 页码 2022-2034出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b00401
关键词
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资金
- specific university research (MSMT) [20/2015]
- Czech Science Foundation (GACR) [15-07912S]
- National Grid Infrastructure MetaCentrum, provided under the program Projects of Large Infrastructure for Research, Development, and Innovations [LM2010005]
- CERIT-SC under the program Centre CERIT Scientific Cloud, part of the Operational Program Research and Development for Innovations [CZ.1.05/3.2.00/08.0144]
A computational study of the possibilities of contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first principles is presented. The study is performed for a testing set of 22 low-temperature crystalline phases whose properties such as densities of phonon states, isobaric heat capacities, and densities are computed as functions of temperature within the quasi-harmonic approximation. Electronic structure and lattice dynamics are treated by plane-wave based calculations with optPBE-vdW functional. Comparison of calculated results with reliable critically assessed experimental data is especially emphasized.
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