Hill Research Group
Theoretical Chemistry, University of Sheffield
The Hill research group works in the field of theoretical chemistry, using cutting-edge technology to study the electronic structure of molecules.
We aim to answer fundamental questions at the molecular level by developing and applying theory and computational tools. We collaborate with several experimental groups, looking at systems ranging from the spectroscopy of small molecules to the dynamics of biomolecules.
How do molecules interact with each other? Can we use theory to predict the properties of crystals and other materials? We perform high accuracy calculations to acquire a level of insight not possible through experiment.
Can we teach a computer to learn how different chemical systems will behave? We are investigating ways to improve current quantum chemistry approaches using the latest techniques from computer science and statistics.
Methods and basis sets
To be able to study interesting chemistry, new theories and tools need to be developed, implemented and improved. This work goes on to be used by other research groups, making computation in chemistry possible.
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We developed a simple statistical model for predicting equilibrium interaction energies of halogen bonds. Remarkably, the model requires only one fitted parameter per molecule, yet outperforms some of the best DFT functionals.
We have published correlation consistent basis sets for the heavy group 1 (K–Fr) and 2 (Ca–Ra) elements. Sets for both valence and outer-core correlation are presented.