Hunt Research Group

The Hunt Research Group is a theoretical and computational chemistry group which carries out theoretical development and computational modeling.

Our research is focused towards understanding the chemistry and physics associated with solvents and solvation, particularly as this applies to ionic-liquids and deep eutectic solvents.

We study the making and breaking of molecules. This includes catalytic mechanisms (for group II and frustriated lewis acid-base pairs) and chemical decomposition (for green fuels, bio-fuels and ionic-liquids).

Overarching all of these areas is a specialisation in hydrogen-bonding, acid-base interactions and an expertise in the MO theory of bonding. We have developed the Effective MO Method for interrogating the electronic structure of liquids and study charge partitioning and interactions within molecules.

Dr. Hunt's picture

October 2021

Molecular orbital of the month
Our group is investigating a new type of battery formed using aluminium. Aluminium (Al) is cheaper and more abundant than lithium (Li), Al-batteries also have fewer safety issues.

The Al-battery works via a liquid (electrolyte) which contains molecular ions that carry charge between the electrodes. The exact nature of the molecular ions and the reactions that occur at the Al electrode are unclear.

This MO is from a molecular ion [Al2Cl5]2- stabilised by coordination to urea and is one of the potential reactive species we have been investigating.

October 2021

Latest News 2 PhD Thesis submitted and Tricia talking about hydrogen bonds
Talking on the BBC

Tricia has been talking about how hydrogen bonding makes water a "weird"" liquid on the BBC Radio 4 podcast The Curious Cases of Rutherford & Fry. Two episodes:
The Weirdness of Water Part 1
The Weirdness of Water Part 2

For the non-specialist:
find out more about water here!
PhD Thesis Submitted

Sophie: Modelling the Environmental Decomposition of Nerve Agents


George: Beyond iron: the role of siderophores in the biogeochemistry of late first-row transition metals

Special Issue on DES
Our paper "Bi(III) halometallate ionic liquids: Interactions and speciation" mentioned in the special issue "Deep eutectic solvents - The vital link between ionic liquids and ionic solutions. doi "Modulation of the DES structure via anion identity is also demonstrated in this special issue by Rowe et al., who present quantum chemical predictions of the intermolecular interactions and speciation within Bi(III) halometallate ionic liquids. Bi(III)-halogen bonds are shown here to be significantly weak, thus enabling facile halide exchange between distinct anion moieties. These results provide a new rationalization of prior experimental conclusions regarding the structural dynamics in these liquids."