Dr Alston Misquitta

Research summary

The main focus of my research is the field of intermolecular interactions. I work on both the theoretical and computational aspects of this subject, and have made significant contributions to this field through the development of SAPT(DFT) (a symmetry-adapted perturbation theory based on density functional theory) and the Williams-Stone-Misquitta (WSM) method for molecular properties. These methods have been made available to the community through the SAPT and CamCASP programs, the latter of which I am the lead author. These methods allow us to analyse the interaction energy as the sum of physical components, such as the electrostatic, exchange, polarization and dispersion energies, and provide a deep insight into the physical processes of molecular aggregation.

Keywords

Aromatic Hydrocarbons, Molecular Crystals, Conjugated Polymers, Crystal Growth, Dispersion Interactions, Nanowires, Nucleation, van der Waals, Ab Initio Random Struc Search, CASTEP, Crystal Structure Prediction, Distributed Multipole Analysis

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