Sharani Roy
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Sharani Roy
Associate Professor
Sharani Roy grew up in Delhi, India. She graduated with a B.Sc. in Chemistry from Hansraj College at the University of Delhi, and a M.Sc. degree in Chemistry from the Indian Institute of Technology at Delhi. During the latter, she simulated the melting of rare-gas clusters in the group of Prof. Charusita Chakravarty. Then she joined the Ph.D. program in Chemistry at Yale University, where she studied nonadiabatic gas-surface scattering in the group of Prof. John Tully. After completing her Ph.D., she joined the group of Prof. Mark Ratner at Northwestern University as a postdoctoral research associate and modeled STM-induced molecular dissociation on metal surfaces and heterogeneous catalysis by metal-organic frameworks. She joined the University of Tennessee, Knoxville, as an Assistant Professor in 2014 and has since been promoted to Associate Professor.
Education
B.S., University of Delhi, India (2000)
M.S., Indian Institute of Technology, Delhi, India (2002)
Ph.D., Yale University (2009)
Postdoctoral research, Northwestern University (2014)
Research
We are computational research group primarily focused on investigating surface and interface chemistry at the fundamental level. We adopt a bottom-up approach in our research program by developing atomistic models of the underlying elementary steps and applying the results to understand and predict complex surface processes. To develop these models, we use a combination of chemical theory, density functional theory, Monte Carlo simulations, molecular dynamics simulations, and, very recently, machine learning. We are broadly interested in understanding energy transfer, charge transfer, and atom transfer at the gas-solid interface. Our current projects include developing multiscale models of adsorption, dynamical models of molecular electronics, and mechanistic models of heterogeneous catalysis. In addition to surface chemistry, we have collaborated with the groups of Prof. David Jenkins and Prof. Brian Long to model catalytic mechanisms of aziridination and polymerization reactions, respectively. For further information, please visit our website.
Awards
NSF CAREER Award, 2018
Selected Publications
Click to view a full list of publications.
“Insight into subsurface adsorption derived from a lattice-gas model and monte carlo simulations”, C. Mize, L. Crosby, S. Isbill, and S. Roy*, Phys. Chem. C 2022, 126, 5343.
“Redox potential as a predictor of polyethylene branching using Nickel α-diimine catalysts”, A. Doerr, M. Curry, R. Chapleski, J. Burroughs, E. Lander, S. Roy*, and B. Long*, ACS Catal. 2022, 12, 73.
“Interfacial acidity on the strontium titanate surface: A scaling paradigm and the role of the hydrogen bond“, R. Chapleski, A. Chowdhury, K. Mason, R. Sacci, B. Doughty, and S. Roy*, Chem. Chem. Phys. 2021, 23, 23478. Featured on the front cover and in the “2021 PCCP HOT Articles” themed collection.
“A mechanistic study of microstructure modulation in olefin polymerizations using a redox-active Ni(II) α-diimine catalyst“, R. Chapleski, J. Kern, W. Anderson, B. Long, and S. Roy*, Sci. Technol. 2020, 10, 2029. Featured in the “2020 Catalysis Science and Technology Hot Articles” themed collection.
“Elucidation of the reaction mechanism of C2 + N1 aziridination from tetracarbene catalysts”, S. Isbill, P. Chandrachud, J. Kern, D. Jenkins*, and S. Roy*, ACS Catal. 2019, 9, 6223.