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

Abstract

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.

Keywords

• high-pressure phase transitions
• molecular crystals
• computational methods
• dft and force field methods
• energy calculations
• intermolecular interactions