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.

Research Areas Overview

Benzene dimer parallel-displaced structure

Intermolecular interactions

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.

Neural network diagram

Machine learning

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.

GTO vs STO

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.


Recent Work

Simple halogen-bond model

We have have 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.

Basis sets for heavy group 1 and 2

We have recently 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.

ECP integrals

New, efficient schemes for the prescreening and evaluation of effective core potentials. Large speedups can be achieved realtive to quadrature-based methods.

Halogen bonding with phosphine

A variety of high-level calculations show that a number of halogen-bond donors form exceptionally strong halogen-bonds with phosphine. The large monomer geometry change on complex formation needs to be corrected for.

Photodissociation dynamics in CH2I2

This collaboration used a combination of velocity-map imaging and MRCI-F12 calculations to investigate the near-UV photodissociation of diiodomethane, which is found in the marine boundary layer.

Linearity in halogen bonded complexes

Halogen bonds are less affected by secondary interactions than hydrogen bonds, F12 calculations and SAPT are used to provide insights into this behaviour.