How molecules stick together in organic crystals: weak intermolecular interactions

Area of Science:

• Computational chemistry
• Molecular modeling
• Physical chemistry

Background:

• Intermolecular interactions govern molecular behavior and material properties.
• Accurate simulation of these interactions is crucial for predicting molecular and material characteristics.

Purpose of the Study:

• To provide a tutorial review on the fundamentals of intermolecular interactions.
• To illustrate various computational simulation methods for these interactions.
• To discuss the prediction of crystal structures using these methods.

Main Methods:

• Review of fundamental physics underlying intermolecular interactions.
• Discussion of computational simulation techniques: atom-atom potentials, ab initio methods, and hybrid approaches.
• Critical presentation of typical simulation results.

Main Results:

• Overview of the relative merits and costs of different simulation methods.
• Demonstration of applying these methods to predict crystal structures.
• Evaluation of current and future capabilities in understanding and exploiting intermolecular interactions.

Conclusions:

• Computational simulation methods offer diverse approaches to study intermolecular interactions.
• Predicting crystal structures remains a challenging but achievable application.
• Continued advancements will enhance our ability to understand and utilize intermolecular forces.