Quantum chemistry
Ab initio method development in modern valence-bond theory,
excited state methods and calculation of magnetic properties;
ground-state and excited state aromaticity and antiaromaticity;
electronic structure of Möbius aromatic hydrocarbons (
Dr Peter B Karadakov); electronic structure and reactivity of unusual main-group-element compounds (
Dr John Slattery); electronic structure of aromatic molecules and molecular complexes (
Dr Martin Cockett, Dr John Moore, Dr Laurence Abbott); reaction mechanisms (
Dr Peter B Karadakov,
Dr John Slattery,
Dr Jason M Lynam,
Dr Martin Cockett,
Professor Simon Duckett,
Dr Paul Clarke,
Professor Robin Perutz); computational catalysis (
Dr John Slattery,
Dr Martin Cockett,
Dr Jason M Lynam,
Professor Simon Duckett,
Professor Robin Perutz, Professor Ian Fairlamb); electronic structure and properties of halogen bonded complexes (
Dr Peter B Karadakov,
Professor Duncan W Bruce); structure and energetics of ionic molecules and clusters (
Dr Caroline Dessent)
Spectroscopy, photochemistry and excited states
Ground and excited-state structure and dynamics of organic dyes and transition metal complexes (
Dr Laurence Abbott and
Dr John Moore); non-covalent interactions in molecular complexes (
Dr Martin Cockett); multidimensional Franck-Condon calculations and simulation of electronic spectra (
Dr Martin Cockett); excited-state magnetic properties (
Dr Peter B Karadakov)
Simulations in materials science and biochemistry
Simulation of liquid crystals and complex systems (
Dr Martin Bates);
virtual screening of potential pharmaceuticals (Hubbard); computational
chemistry of small, conformationally flexible biomolecular ions (
Dr Caroline Dessent)
Atmospheric modelling
Understanding the composition of the troposphere through box,
regional and global modelling including the use of observations to
constrain uncertainties (
Professor Mat Evans ,
Dr Rickard)
Nuclear Magnetic Resonance
Spin dynamics as a platform to implement computation; development of
NMR pulse sequences by means of numerical simulations and novel search
algorithms such as genetic alogorithms (Sebald);
ab initio calculation of NMR properties (
Dr Peter B Karadakov); understanding hyperpolarisation in NMR spectroscopy (
Professor Simon Duckett)
Statistical thermodynamics
Molecular theory of solubility, thermodynamics of protein solvation and statistical thermodynamics of solution (
Dr Seishi Shimizu).
Chemometric algorithm development
Chemometrics, biostatistics and image analysis (
Dr Julie Wilson)
Crystallographic software development
Software tools for protein crystallography (
Dr Kevin Cowtan)
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