Chemistry Department Faculty

Lucas Bao

Assistant Professor of Chemistry

RESEARCH

鈥媁e develop theories and computer algorithms to reveal the underlying physical principles that govern the complex kinetics and dynamical behaviors of a variety of intriguing chemical systems, ranging from gas-phase collisions to interfacial and condensed-phase reactions. We are interested in understanding the electronic structure of reactive intermediates, the reaction mechanisms, and detailed kinetics of clean-energy driven catalysis, including electrocatalysis and photocatalysis. We are curious about how reliable that our theoretical tools can be for predicting the intricate catalytic kinetic information, for instance, activation energy, kinetic isotope effect, and selectivity. More importantly, if our current theoretical tools are not adequate, we strive to improve them or create new methods. Another topic in our group is to investigate the interaction between chemistry and our environment. We aim to establish reliable and comprehensive atmospheric chemical kinetics models for studying the fate and distributions of important trace gases and reactive intermediates in the troposphere. Our works are interdisciplinary. We apply quantum mechanics, statistical thermodynamics, solid-state physics, and other branches of physics and applied mathematics to tackle the challenges that arise from the intrinsic complexities of chemistry.听听

SELECTED HONORS AND AWARDS

  • Air Force Young Investigator, Air Force Office of Scientific Research (AFOSR) YIP 2026听
  • Sanibel Young Investigator Award, the 65th Sanibel Symposium on Theoretical Chemistry 2026听
  • Elected Fellow for Scialog: Sustainable Minerals, Metals, and Materials (SM3) 2024听
  • American Chemical Society Petroleum Research Fund Doctoral New Investigator (DNI) 2022听
  • ACS PHYS-Theory Graduate Award in Theoretical Chemistry, PHYS Division, American Chemical Society

REPRESENTATIVE KEY PUBLICATIONS

  • 鈥淧hysical Prior Mean Function-Driven Gaussian Processes Search for Minimum-Energy Reaction Path with Climbing-Image Nudged Elastic Band: A General Method for Gas-Phase, Interfacial, and Bulk-Phase Reactions.鈥 Teng, C.; Wang, Y.; Bao J.L.* Journal of Chemical Theory and Computation. 2024, 20(10), 4308-24.
  • 鈥淒ual-Level Training of Gaussian Processes With Physically Inspired Priors for Geometry Optimizations.鈥 Teng, C.; Wang, Y.; Huang, D.; Martin, K.; Tristan, J.-B.; Bao J.L.* Journal of Chemical Theory and Computation. 2022, 18, 5739-54.
  • 鈥淧hysical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born-Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics.鈥 Teng, C.; Bao, J.L.* Journal of Chemical Theory and Computation. 2025, 21, 5845.
  • 鈥淧W-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution.鈥 Wang, Y.; Teng, C.; Begin, E.; Bussiere, M.; Bao, J.L.* Journal of Chemical Theory and Computation. 2024, 20, 6826.
  • 鈥淢ulticonfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets.鈥 Begin, E.; Bao, J.L.* The Journal of Physical Chemistry Letters. 2025, 16, 9977.
  • 鈥淔eynman Path Tube鈥揋uided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on Surfaces.鈥 Teng, C.; Bao, J.L.* Journal of Chemical Theory and Computation. 2026, 22, 4259.
  • 听鈥淎tmospheric Pressure Ammonia Synthesis on AuRu Catalysts Enabled by Plasmon-Controlled Hydrogenation and Nitrogen-Species Desorption.鈥 Yuan, L.; Bourgeois, B.B.; Begin, E.; et al.; Bao, J.L.;* Dionne, J. A.* Nature Energy. 2026, 11, 98.
  • 鈥淐haracterizing Grain Boundary Effects on Mg2+ Conduction in Metal-Organic Frameworks.鈥 Wang, Y.; Luo, T.; Elander, B.; Mu, Y.; Wang, D.; Mohanty, U.; Bao, J.L.* ACS Applied Materials & Interfaces. 2023, 15, 21659.
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