Chemistry Department Faculty
Lucas Bao
Assistant Professor of Chemistry
Lucas Bao
Ph.D.
Contact
Merkert Center 224
Telephone: 617-552-2866
Email: lucas.bao@bc.edu
Education
- Ph.D., University of Minnesota Twin Cities
Research Interests
Theory and Computation
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Expertise
RESEARCH
​We 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.ĚýĚý
SELECTED HONORS AND AWARDS
- American Chemical Society Petroleum Research Fund Doctoral New Investigator (DNI), 2022​
- 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
- ​ J. L. Bao and E. A. Carter, “Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles”,ĚýJournal of the American Chemical Society, 141, 13320–13323 (2019)
- B. Long,* J. L. Bao,* and D. G. Truhlar,* “Rapid Unimolecular Reaction of Stabilized Criegee Intermediates and Implications for Atmospheric Chemistry”,ĚýNature Communication, 10, 2003-1–8 (2019)
- J. L. Bao, L. Gagliardi, and D. G. Truhlar, “Self-Interaction Error in Density Functional Theory: An Appraisal”,ĚýThe Journal of Physical Chemistry Letters, 9, 2353–2358 (2018)
- J. L. Bao and D. G. Truhlar, “Variational Transition State Theory: Theoretical Framework and Recent Developments”,ĚýChemical Society Review, 46, 7548–7596 (2017)
- J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, “Predicting 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”,ĚýJournal of Chemical Theory and Computation, 13, 616–626 (2017)
- J. L. Bao, X. Zhang, and D. G. Truhlar, “Barrierless Association of CF2 and Dissociation of C2F4 by Variational Transition-State Theory and System-Specific Quantum Rice–Ramsperger–Kassel Theory”,ĚýProceedings of the National Academy of Sciences U.S.A., 113, 13606–13611 (2016)
- J. L. Bao, J. Zheng, and D. G. Truhlar, “Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory”,ĚýJournal of the American Chemical Society, 138, 2690–2704 (2016)