Patricia Hunt Ph.D.
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Department / Business Unit |
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Department of Chemistry |
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Disciplines |
| Imperial College of Science, Technology and Medicine |
Chemistry |
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State / Provence |
| South Kensington |
London |
| Country |
Website |
| UK |
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Theoretical and Computational ChemistryApplications liquid systems + ionic liquids + solvation + ions in solution reactivity and catalysis + Mg and Na as catalysts + acids and bases + measures of chemical reactivity photochemistry + electron transfer mechanisms + molecular switches + photochromic molecules + photoresponsive materials + photo-excitation dynamics Coding and theory development o non-adiabatic effects o direct dynamics o parameters for understanding chemical reactivity Primary methods used o standard ab-initio (B3LYP,MP2) o CASSCF o Car-Parrinello dynamics
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