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 aqueous solutions.

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

Dr. Hunt's picture

March 2018

Latest News Super success for developing researchers!

Molecular orbital of the month The atoms within a molecule are not neutral. The electrons reorganise (into bonds!) leading to a build-up of electron density in some places and a depletion of electron density in others.

To better understand these changes we can assign the electron density to an atomic center. This process is difficult near the center of a bond, equidistant from two or more atoms. To which atom do we "assign" the shared electron density? Different methods have been developed, the one depicted here is called the NBO method.

The ion-pair depicted is an ionic liquid, the cation is an imidazoloium ring with an ether chain and the anion is [PF6].

Notice that the atoms within the molecule have a range of charges from very positive to very negative.

MSci Bright Future

Our MSci students, Oxana and Sanha have big things ahead of them:

Oxana has been accepted into the UC Berkeley, Yale University, MIT and Stanford University graduate schools. Soon she will be visiting Stanford and Berkeley as part of the graduate visiting days, where she will have the opportunity to talk to potential PhD supervisors and current graduate students. Congratulations!

Sanha has decided to pursue further studies via a PhD in chemistry. He has received offers from Cambridge, Oxford, UCL and Edinburgh. He is currently deciding where to go. Congratulations!

oxana_andriuc_2018 Sanha_Lee_2018
New Publication

Our Faraday Discussions paper is out, congratulations to: R. Fogarty, R. Rowe, R, Matthews, M. Clough and C. Ashworth! This paper highlights our recent work with collaborator Kevin Lovelock and looks at the correlation of quantum chemical derived charges with experimental EXAFS and NEXAFS data.


doi Atomic Charges of Sulfur in Ionic Liquids: Experiments and Calculations
doi Structure and dynamics of ionic liquids: general discussion