Theoretical Chemistry


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.   

Competitive advantage

 Our work is primarily computational and is performed at a variety of scales including: 

  • a few atoms treated with full quantum mechanical detail (including all quantum mechanical effects at the Schrödinger equation level for nuclei as well as electrons) 
  • DFT modelling of condensed phase systems and catalytic surfaces 
  • statistical mechanical and continuum treatments of soft matter, ionic liquids, and biological membrane features.  

Some of our recent work on interpretations of quantum mechanical electronic structure represents the first serious progress with truly novel fundamental insight since the early days of quantum mechanics. 

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 


We have long-established and close research links to complementary groups within: