Aaron Kelly

Mentors Matthew Kanan and  Thomas Markland

Project Title Electric Field Control of Reactions

Bio
B.Sc., Chemistry and Physics, Memorial University (2004), St. John's, Newfoundland, Canada Ph.D., Chemical Physics Theory, University of Toronto (2010), Ontario, Canada Postdoctoral Fellow, Pohang University of Science and Technology (2011), Pohang, South Korea Postdoctoral Fellow, Stanford University (2011 - Present), Stanford, CA, USA

General research interests
My main research interests lie in understanding mechanistic details of chemical processes in the condensed phase. Example problems of particular interest are electron and proton transfer in solution, relaxation of photo-excited molecules in various environments, photosynthetic energy transfer, and interfacial catalytic reactions. These problems all lie in a regime where, for practical reasons, the exact quantum mechanical solution cannot be obtained. My work attempts to develop and apply accurate and efficient ways of combining classical and quantum mechanical theories to describe structural and dynamical aspects of these processes.

Research summary
Pioneering experiments by the Kanan group at Stanford have recently shown that applied electric fields can be used to control the products obtained in catalytic chemical reactions. This important advance in chemical synthesis opens new questions regarding how such control can be rationalized and its abilities most efficiently harnessed. My research seeks to address such questions by using a combination of theory and simulation based approaches. Modeling the necessary interplay between the applied electric fields, solvent and ion ordering, and their effect on reaction pathways requires an approach based on combining molecular dynamics simulations and quantum chemistry calculations. This research is being performed in close concert with the ongoing experimental work in the Kanan group, with the objective of rationalizing existing results and aiding experimental progress in this emerging area. This synergy will allow efficient feedback between experiment and theory such that predictions made can be tested to validate their accuracy, and any improvements can be implemented in practical synthetic applications.