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

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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.

Original languageEnglish
Article number81
Number of pages12
JournalCrystals
Volume10
Issue number2
DOIs
Publication statusPublished - Feb 2020

Keywords

  • Computational methods
  • DFT and Force Field methods
  • Energy calculations
  • High-pressure phase transitions
  • Intermolecular interactions
  • Molecular crystals
  • computational methods
  • ACID
  • AB-INITIO
  • high-pressure phase transitions
  • L-SERINE-III
  • intermolecular interactions
  • TOTAL-ENERGY CALCULATIONS
  • molecular crystals
  • energy calculations
  • MECHANICAL-PROPERTIES
  • POLYMORPHS
  • LATTICE ENERGIES
  • FRAMEWORKS
  • DIFFRACTION
  • ELECTRON-DENSITY

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