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

October 2016

Molecular orbital of the month, is not actually a MO but the electrostatic potential (ESP) around a molecule of Kermesic acid. Kermes carmine was a medieval red (lake) pigment which came from crushed kermes insects. The surface you see is coloured red where the local charge is positive and blue where the local charge is negative. Since the effect of the molecular charge decays the further you are from the molecule, the surfaces become "white" or neutral as we plot them further from the molecule. Technical detail: the main surface is a 0.004 density isosurface and I have set a very limited range (±0.05e) to emphasise the colour change, the real range of the ESP is (±0.15e)


Latest News

Good news for Becky Becky's poster on Bi-ionic ILs has a poster prize at the EUCHEM IL and Molten Salts conference in Vienna. Congratulations!


Good news for Richard he has won best PG talk in in the Energy, Materials and Molecular Design section. Congratulations!

Good Predictions

Rebecca's poster and Tricia's talk At the EUCHEM Molten Salts and ILs meeting in Vienna outlined the excellent correlation between IL ion-pair computed and fully liquid state experimental XPS spectra!

Thanks to our collaborator Kevin Lovelock for the spectrum.

New Publication

Claire and Tricia's paper "Doubly Ionic Hydrogen Bond Interactions Within the Choline Chloride - Urea Deep Eutectic Solvent" ASAP. Congratulations!