Physical chemistry

The Physical Chemistry group has distinctive research strengths in gas phase electron diffraction; photochemistry and spectroscopy; the molecular design of new materials and devices; theoretical and computational chemistry; and in the underpinning of applied and fundamental research in nuclear magnetic resonance. Colleagues from the group align with the Departmental Research Themes of Photochemistry and Spectroscopy, Atmospheric Chemistry, Molecular Materials, and Magnetic Resonance and Hyperpolarisation.

    • Photochemistry and spectroscopy
      Laser-based experiments combined with computational chemistry to study molecular structure and chemical reaction mechanisms in various phases and on various timescales. Activities range from application of electronic laser spectroscopy to study non-covalent interactions in molecular complexes (Cockett); Laser photochemistry and photophysics of molecules and ensembles (Dessent); kinetics and photochemistry of free-radical reactions relevant to atmospheric chemistry, indoor air chemistry, and biofuel combustion (Dillon); study of liquid crystal dyes and other materials, including photochemical reaction mechanisms in solution (Moore); time-averaged and time-resolved gas electron diffraction (Wann). 
    • Theory and computational methods
      The activities of the group include method development; calculation of molecular properties using quantum mechanical methods; application of theory to the interpretation of experimental data; modelling molecular systems; simulation of molecular spectra, liquid crystals, and nuclear spin dynamics. (Cockett, Dessent, Karadakov, Moore, Sebald and Wann)
    • Physical chemistry of materials
      Determining the fundamental physical chemistry that controls the interdependence between the molecular design and the properties of liquid crystals and dyes, in collaboration with the liquid crystals group and with industry. (Moore)
    • Nuclear magnetic resonance
      Development of novel hyperpolarisation techniques, particularly those involving parahydrogen (p-H2), for sensitivity enhancement in NMR spectroscopy and magnetic resonance imaging (MRI) (Halse); computation of NMR parameters to allow accurate yet efficient calculations to be performed on large molecules (Karadakov); exploiting the dynamics of nuclear spins as a platform for unconventional computation (Sebald);and the use of high resolution gas phase optical spectroscopy in the development of methods for gas-phase hyperpolarization in magnetic resonance applications (Cockett/Duckett).