Research Overview


Solid catalysts in a gas or liquid environment is widely prevalent in chemistry and energy research. We computationally explore materials, dopants, and (electro)chemical processes on surfaces using quantum chemistry and alchemy.

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Homogeneous, partially the solvent phase, catalysis offers a high degree of interaction that is advantageous in (electro)chemistry. We model and predict thermodynamics and kinetics of solvated processes using continuum, cluster-continuum, and explicit solvent models.

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Theory Development

Accurately modeling and predicting the plethora of heterogeneous and homogeneous processes often requires substantive computational resources for accurate predictions. We investigate, develop, and refine computational methodologies to increase predictive confidence while optimizing cost.

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