Toward Dynamic Crystal Structure Prediction: Integrating Thermodynamic and Kinetic Modeling

Key Points

• The study aims to improve the prediction of crystal structures by integrating thermodynamic and kinetic models.
• Developed models combining thermodynamic principles with kinetic analysis.
• Evaluated the polymorphic behavior of various organic molecules.
• Applied simulations to assess the physical properties of predicted crystals.
• Demonstrated more accurate predictions of polymorphic forms compared to traditional methods.
• Showed that incorporating kinetics improved the reliability of structural predictions.
• Validated models through comparison with experimentally determined crystal forms.