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

  • American Chemical Society Petroleum Research Fund Doctoral New Investigator (DNI), 2022鈥
  • ACS PHYS-Theory Graduate Award in Theoretical Chemistry, PHYS Division of the American Chemical Society, 2018
  • 2018Doctoral Dissertation Fellowship, University of Minnesota, 2017
  • Overend Award for Physical Chemistry Research, University of Minnesota, 2017

REPRESENTATIVE KEY PUBLICATIONS

  • 鈥 J. L. Bao and E. A. Carter, 鈥淩ationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles鈥,听Journal of the American Chemical Society, 141, 13320鈥13323 (2019)
  • B. Long,* J. L. Bao,* and D. G. Truhlar,* 鈥淩apid Unimolecular Reaction of Stabilized Criegee Intermediates and Implications for Atmospheric Chemistry鈥,听Nature Communication, 10, 2003-1鈥8 (2019)
  • J. L. Bao, L. Gagliardi, and D. G. Truhlar, 鈥淪elf-Interaction Error in Density Functional Theory: An Appraisal鈥,听The Journal of Physical Chemistry Letters, 9, 2353鈥2358 (2018)
  • J. L. Bao and D. G. Truhlar, 鈥淰ariational Transition State Theory: Theoretical Framework and Recent Developments鈥,听Chemical Society Review, 46, 7548鈥7596 (2017)
  • J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, 鈥淧redicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs鈥,听Journal of Chemical Theory and Computation, 13, 616鈥626 (2017)
  • J. L. Bao, X. Zhang, and D. G. Truhlar, 鈥淏arrierless Association of CF2 and Dissociation of C2F4 by Variational Transition-State Theory and System-Specific Quantum Rice鈥揜amsperger鈥揔assel Theory鈥,听Proceedings of the National Academy of Sciences U.S.A., 113, 13606鈥13611 (2016)
  • J. L. Bao, J. Zheng, and D. G. Truhlar, 鈥淜inetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory鈥,听Journal of the American Chemical Society, 138, 2690鈥2704 (2016)