A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals

High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computationa...

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Bibliographic Details
Published in:Crystals (Basel) 2020-02, Vol.10 (2), p.81
Main Author: Rychkov, Denis A.
Format: Article
Language:English
Subjects:
computational methods
dft and force field methods
energy calculations
high-pressure phase transitions
intermolecular interactions
molecular crystals
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Summary:High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst10020081