COMPARISON OF DIFFERENT COMPUTATIONAL APPROACHES FOR UNVEILING THE HIGH-PRESSURE BEHAVIOR OF ORGANIC CRYSTALS AT A MOLECULAR LEVEL. CASE STUDY OF TOLAZAMIDE POLYMORPHS

@article{Fedorov2020COMPARISONOD,
  title={COMPARISON OF DIFFERENT COMPUTATIONAL APPROACHES FOR UNVEILING THE HIGH-PRESSURE BEHAVIOR OF ORGANIC CRYSTALS AT A MOLECULAR LEVEL. CASE STUDY OF TOLAZAMIDE POLYMORPHS},
  author={Alexey Yu. Fedorov and Denis A. Rychkov and Denis A. Rychkov},
  journal={Journal of Structural Chemistry},
  year={2020},
  volume={61},
  pages={1356 - 1366},
  url={https://api.semanticscholar.org/CorpusID:222299340}
}
The study of the high-pressure behavior of molecular crystals helps find limits of their stability, as well as obtain previously unknown new phases. This may result in the creation of new materials… 
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6 Citations
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6 Citations

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This paper summarizes attempts to understand structure–property relationships for a large class of aromatic diphenyl-1,3,4-oxadiazole molecules. Starting from the investigation of the crystal…

Pressure-driven phase transition mechanisms revealed by quantum chemistry: l-serine polymorphs.

This study has shown that at the macroscopic level the main driving force of the phase transitions is the decrease in the volume of the crystal unit cell, which contributes to the enthalpy difference between the two forms, but not to the difference in their internal crystal energies.

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