Patricia Hunt Ph.D.

Hunt, Patricia
Position Department / Business Unit
Department of Chemistry
Institution Disciplines
Imperial College of Science, Technology and Medicine Chemistry
City State / Provence
South Kensington London
Country Website
UK link
Fax
Theoretical and Computational Chemistry
Applications
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

By this Researcher

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