The Hynes group research focuses on the theory of the rates and molecular level mechanisms of chemical reactions and energy transfer in solution, at environmental and atmospheric surfaces, in biological systems, and for solar energy conversion. It aims to provide molecular level understanding, and to predict and interpret experimental observations. Methodologies include quantum chemistry, quantum and statistical mechanics, classical and quantum simulations, and analytic theory. Current topics include proton transfers; heterogeneous reactions related to atmospheric ozone depletion and pollution and to the interstellar origin of amino acids; ultrafast photochemical conical intersection dynamics; enzyme reactions; anti-cancer drug intercalation into DNA; catalysis of water oxidation and carbon dioxide reduction; vibrational energy flow in water; water reorientation dynamics next to ions, amino acids, and hydrophobic and amphiphilic solutes,DNA and surfaces.
keywords
theory of chemical reactions and related phenomena in solution, at interfaces and in biological systems, reaction dynamics, electron and proton transfer, photochemical dynamics,conical intersections, atmospheric and interstellar heterogeneous reactions, catalysis for solar energy conversion, aqueous solution vibrational and reorientational dynamics
A theoretical study of ClONO2+Cl- -> Cl-2+NO3- on ice.
The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
5253-5257.
2003
Acid dissociation of HBr on a model ice surface.
The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
7639-7645.
2002
