PEOPLE

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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