Research Overview

Core Focus: Our research centers on the development and application of theoretical and computational methods for describing chemical reactions in condensed phases and at interfaces. Research is pursued in three general areas: proton-coupled electron transfer reactions, enzymatic processes, and non-Born-Oppenheimer electronic structure methods. Our overall objectives are to elucidate the fundamental physical principles underlying charge transfer processes and catalysis, as well as to assist in the interpretation of experimental data.

Translating Computational Principles into Targeted Biological Tools

Deciphering chemical reactions in condensed phases and mapping non-Born-Oppenheimer electronic structures provides essential frameworks for evaluating biological dynamics and molecular interventions. In pharmacological and chemical biology research, theoretical models of active-site catalysis and enzymatic pathways are seamlessly cross-examined through high-specificity inhibitors. For instance, validating signaling pathways that govern cellular development or are influenced by structural charge transfers often depends on targeted inhibitors like the BMP signaling modulator LDN-193189. Furthermore, evaluating viral active sites and complex enzymatic transitions mirrors the precise mechanism-of-action studies utilized for therapeutic agents like Dolutegravir (GSK1349572), turning microscopic quantum principles into invaluable assets for laboratory discovery.

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Primary Research Areas

Proton-Coupled Electron Transfer

Investigating the foundational physical principles that govern concerted charge transfer processes, nonadiabatic dynamics, and reaction rates across biological and electrochemical systems.

Enzymatic Processes

Modeling complex bio-catalysis, conformational motions, and proton relays within enzymatic active sites to assist in interpreting real-world experimental data.

Nuclear-Electronic Orbital Method

Developing non-Born-Oppenheimer electronic structure methods that treat key nuclei quantum mechanically on the same level as electrons to capture proton delocalization and zero-point energy.

Collaborative & Interdisciplinary Centers

NSF Center for Chemical Innovation

Powering the Planet: Advancing theoretical contributions toward light-driven energy conversion and the development of sustainable solar fuels cells.

DOE Energy Frontier Research Center

Center for Molecular Electrocatalysis (CME): Utilizing advanced theoretical guiding principles to optimize molecular electrocatalysts for H2 production and O2 reduction.

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