Einstein-Debye Model for Density-Functional Prediction of Vibrational Free Energies of Molecular Crystals

Key Points

• The research aims to improve predictions of free energies for polymorphic molecular crystals using the Einstein-Debye model.
• Utilized the Einstein-Debye model in density-functional theory analysis
• Focused on polymorphic crystalline forms
• Applied computational techniques to assess vibrational contributions to free energies
• Demonstrated improved accuracy in predicting vibrational free energies of various molecular crystals
• Validated findings through comparison with known data
• Showed the model's potential benefit in pharmaceutical applications