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Experimental and Computational
Solution Dynamics
Research in the Maroncelli group focuses on studies
designed to help build a fundamental understanding of
solvation and how it affects chemical reactions taking
place in solution. In contrast to reactions in the gas
phase, even a nominally unimolecular reaction actually
involves interactions with tens to hundreds of solvent
molecules. The disorder inherent to the liquid state and
the rapidity of the relevant dynamics makes it difficult
to describe the effect of these myriad interactions in a
simple and accurate way. Our group employs
state-of-the-art ultrafast spectroscopic techniques in
combination with modern computational chemistry
methods to help develop a molecular-level
understanding of equilibrium and non-equilibrium
solvation and its influence over chemistry in solution.
Experimental methods mainly center around
steady-state electronic spectroscopy, and ps and fs
fluorescence methods. Molecular dynamics simulations
and electronic structure methods provide the primary
means of interpreting experimental observations.
Much of our recent work has focused on elucidating
the nature of solvation in unconventional solvents such
as supercritical fluids, gas-expanded liquids, and ionic
liquids. In these and in conventional solvents,
prototypical reactions involving isomerization, electron
transfer, and proton transfer are studied in order to
test and develop our understanding of solvent -
reaction coupling.