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

Cameron J. Nickerson; Erin R. Johnson

doi:10.1039/d6cp00089d

January 1, 2026Physical Chemistry Chemical Physics

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

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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

Implication

Predicts vibrational free energies in molecular crystals, highlighting its importance for solid-form pharmaceutical development.

Abstract

Accurately predicting the relative free energies of polymorphic molecular crystals is an important aspect of crystal structure prediction (CSP), which has found considerable utility in solid-form pharmaceutical development to assess...

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Cite This Study

Nickerson et al. (2026) studied this question.

synapsesocial.com/papers/69cf5ea85a333a821460d2f6 https://doi.org/10.1039/d6cp00089d

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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