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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| Format: | Article |
| Language: | English |
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MDPI AG
2020-01-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/10/2/81 |
| _version_ | 1798038560710852608 |
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| author | Denis A. Rychkov |
| author_facet | Denis A. Rychkov |
| author_sort | Denis A. Rychkov |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-11T21:41:52Z |
| format | Article |
| id | doaj.art-2c537adb072248c0bb1a7503dcb7beb8 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T21:41:52Z |
| publishDate | 2020-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-2c537adb072248c0bb1a7503dcb7beb82022-12-22T04:01:34ZengMDPI AGCrystals2073-43522020-01-011028110.3390/cryst10020081cryst10020081A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular CrystalsDenis A. Rychkov0Laboratory of Physicochemical Fundamentals of Pharmaceutic Materials, Novosibirsk State University, 2 Pirogova st., 630090 Novosibirsk, RussiaHigh-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.https://www.mdpi.com/2073-4352/10/2/81high-pressure phase transitionsmolecular crystalscomputational methodsdft and force field methodsenergy calculationsintermolecular interactions |
| spellingShingle | Denis A. Rychkov A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals Crystals high-pressure phase transitions molecular crystals computational methods dft and force field methods energy calculations intermolecular interactions |
| title | A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals |
| title_full | A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals |
| title_fullStr | A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals |
| title_full_unstemmed | A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals |
| title_short | A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals |
| title_sort | short review of current computational concepts for high pressure phase transition studies in molecular crystals |
| topic | high-pressure phase transitions molecular crystals computational methods dft and force field methods energy calculations intermolecular interactions |
| url | https://www.mdpi.com/2073-4352/10/2/81 |
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