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

1
Laboratory of Physicochemical Fundamentals of Pharmaceutic Materials, Novosibirsk State University, 2 Pirogova st., 630090 Novosibirsk, Russia
2
Institute of Solid State Chemistry and Mechanochemistry SB RAS, 18 Kutateladze st., 630128 Novosibirsk, Russia
Crystals 2020, 10(2), 81; https://doi.org/10.3390/cryst10020081
Received: 1 December 2019 / Revised: 24 January 2020 / Accepted: 29 January 2020 / Published: 31 January 2020
(This article belongs to the Special Issue Pressure-Induced Phase Transformations)
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. View Full-Text
Keywords: high-pressure phase transitions; molecular crystals; computational methods; DFT and Force Field methods; energy calculations; intermolecular interactions high-pressure phase transitions; molecular crystals; computational methods; DFT and Force Field methods; energy calculations; intermolecular interactions
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MDPI and ACS Style

Rychkov, D.A. A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals. Crystals 2020, 10, 81. https://doi.org/10.3390/cryst10020081

AMA Style

Rychkov DA. A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals. Crystals. 2020; 10(2):81. https://doi.org/10.3390/cryst10020081

Chicago/Turabian Style

Rychkov, Denis A. 2020. "A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals" Crystals 10, no. 2: 81. https://doi.org/10.3390/cryst10020081

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