A short review of current computational concepts for high-pressure phase transition studies in molecular crystals

Результат исследования: Научные публикации в периодических изданияхобзорная статья

4 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Номер статьи81
Число страниц12
ЖурналCrystals
Том10
Номер выпуска2
DOI
СостояниеОпубликовано - фев 2020

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