Rationally engineering new processes for sustainable energy and chemical production will require detailed insight for understanding how and why chemical reaction mechanisms occur across chemical and materials space. To this end, our group develops and applies computational chemistry methods to understand the chemical physics underpinnings of reaction mechanisms and to more efficiently explore chemical and materials space to aid the design of new technologies including those involving catalysis. These methods are rooted in first-principles quantum mechanics and applicable to atomistic modeling of arbitrary systems in arbitrary environments. Specifically, our group has expertise in methods spanning multiple length and time scales, e.g., high level electronic structure methods, Kohn-Sham density functional theory, energy decomposition analyses, quantum alchemy, and classical, reactive, and machine learning potentials for molecular dynamics simulations. From this, we strive to bridge a continuous understanding of homogenous, heterogenous, and biomimetic reaction mechanisms to aid the design of next-generation technologies that support humanity. Topics of interest in our group include development and applications of computational models for:
- Detailed insights into catalysis mechanisms for sustainable fuels and disinfectants
- Bond energy analyses and studies of chemical degradation mechanisms (e.g. plastics)
- Efficient and reliable computational screening of structure/property relationships across chemical and materials space
- Postdocs, Princeton University, University of Ulm (Germany)
- PhD, Chemistry, California Institute of Technology
- BA, Chemistry, Wesleyan University