THOMAS YOUNG CENTRE:
THE LONDON CENTRE FOR THEORY AND SIMULATION OF MATERIALS
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Dr Andy Kerridge
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Department: Chemistry
Position: Permanent staff
Email: a.kerridge@ucl.ac.uk
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Institution: UCL
Phone: +44 (0)20 7679 5814
Website: Website
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Research Summary:
We perform state-of-the-art ab initio quantum chemical calculations in order to understand the complexation of the f-elements, comprising the lanthanides and actinides. The very weak crystal fields and strong relativistic effects associated with such complexes provide significant challenges to quantum chemical methodologies, and we employ the complete-active-space self-consistent-field (CASSCF) approach in order to overcome them. We investigate the fundamentals of f-element chemistry in order to better understand oxidation state, bond covalency, and magnetic properties. We also consider transition metal analogues, and together these complexes have potential applications in the nuclear power, solar energy, and healthcare industries.
Keywords:
Nuclear Materials, Aromatic Hydrocarbons, Transition Metals, Excited States, Molecular Adsorption, Solvation, Implicit Solvent Methods