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Jesse McDaniel is an Associate Professor in the School of Chemistry and Biochemistry at the Georgia Institute of Technology. His research focuses on bridging the gap in applied electronic structure theory and first-principles molecular simulation to enable predictions of chemical reactivity in complex environments. He develops multi-scale modeling methods and software, along with novel quantum mechanical/molecular mechanical (QM/MM) quantum embedding approaches. His work encompasses ab initio force field development and molecular simulations, currently falling under the umbrella of physical electrochemistry. McDaniel utilizes computer simulations to understand the physical properties and chemical reactivity of electrochemical interfaces. His computational electrosynthesis research is concentrated on understanding the reactivity of radical ions modulated by complex electrochemical environments, using free energy simulations to predict kinetic rate parameters and provide design principles for optimizing reaction yield and selectivity. Furthermore, he employs computer simulations for fundamental studies of the structure and dynamics of electrochemical interfaces in complex electrolytes and room temperature ionic liquids. For more details, visit his research group website.
Department of Computer Science: GRE scores are optional for Fall 2026.