John A Keith

Prof. John A. Keith is a faculty member in the Chemical and Petroleum Engineering Department at the University of Pittsburgh, where he leads the Keith Lab in Computational Chemistry. His work integrates quantum-level theory with practical energy challenges, spanning heterogeneous and homogeneous catalysis and the development of next-generation computational methods.

Research Interests: Prof. Keith’s group specializes in computational chemistry and physical chemistry, with particular emphasis on sustainable energy applications. They apply and extend quantum chemistry-based multiscale modeling to predict thermodynamics, kinetics, and dynamics of chemical reactions. Current efforts include creating post-semiempirical methods that retain chemical insight while reducing computational cost, enabling deeper understanding of catalytic processes in plasmas relevant to space engineering. The lab’s research bridges homogeneous, heterogeneous, and biomimetic catalysis, focusing on processes such as water oxidation, CO₂ reduction, and N₂ fixation.

Methodological Focus: The group employs ab-initio and density-functional calculations on systems up to ~200 atoms to obtain accurate energetics, barriers, pKa values, and redox potentials. These data feed into analytic reactive force fields or machine-learned potentials capable of simulating reaction dynamics on systems approaching 100,000 atoms. All modeling is performed in silico, minimizing experimental bias and providing robust atomic-scale insights.

Labs & Teams: The Keith Lab in Computational Chemistry serves as the central hub for these activities, integrating electronic-structure calculations, kinetic modeling, and collaborative validation with experimental partners.