Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902537" target="_blank" >RIV/60461373:22340/16:43902537 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.6b00401" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.6b00401</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.6b00401" target="_blank" >10.1021/acs.jpca.6b00401</a>

Result language
angličtina
Original language name
Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
<a href="/en/project/GA15-07912S" target="_blank" >GA15-07912S: New 2D layered chalcogenides thin films and 3D nanostructures: Synthesis and characterization</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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