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Impact

Our research covers a broad spectrum of theoretical and computational chemistry, principally within the biological and physical chemistry domains. Much of our work is predicated on the idea that if you cannot simulate a chemical process in detail, then you cannot claim to understand that process in detail. We work on both the development of novel theoretical approaches as well as the application of a range of techniques to “interesting” problems in modern chemistry. Irrespective of the level of theoretical novelty, our work requires large-scale computational investigation—either as an end unto itself for more applied work or to allow validation of new and modified theory.��

Our research covers:��

• accurate and scalable chemical quantum dynamics methodology��
• simulations of gas-surface chemistry and heterogeneous catalysis��
• materials defect engineering for new colossal permittivity dielectric materials��
• energetic materials and propellants��
• understanding the fundamental nature of quantum mechanical reality��
• complex behaviours in soft condensed matter.

Successful applications

• New quantum dynamics methodology using Gaussian basis functions for the nuclear wave function.��
• Fundamental insights into the electronic structure associated with the bonding in molecules, including extracting banana bonds, lone pairs��and spin unpairing from high-level ab initio quantum chemistry calculations.��
• Breakdown of the “constant surface normal velocity” approximation in combustion.��
• Engineered defects for dielectric materials used in manufactured electronic components.

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