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Lucas Bao Research Group

Theoretical and Computational Chemistry

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J. L. Bao and D. G. Truhlar, “Variational Transition State Theory: Theoretical Framework and Recent Developments”, Chemical Society Review, 46, 7548–7596 (2017)

B. Long,* J. L. Bao (co-corresponding author),* and D. G. Truhlar,* “Rapid Unimolecular Reaction of Stabilized Criegee Intermediates and Implications for Atmospheric Chemistry”, Nature Communication, 10, 2003-1–8 (2019)

S. Yuan, J. L. Bao, J. Wei, Y. Xia, D. G. Truhlar, and Y. Wang, “A Versatile Single-Ion Electrolyte with a Grotthuss-Like Li Conduction Mechanism for Dendrite-Free Li Metal Batteries”, Energy & Environmental Science, 12, 2741–2750 (2019)

J. L. Bao and E. A. Carter, “Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory”, ACS Nano, 13, 9944–9957 (2019)

H. Robatjazi, J. L. Bao, M. Zhang, L. Zhou, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Plasmon-Driven Carbon-Fluorine (C(sp3)-F) Bond Activation with Mechanistic Insights into Hot-Carrier-Mediated Pathways”, Nature Catalysis, 3, 564–573 (2020)

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”, Journal of Chemical Theory and Computation, 13, 616–626 (2017)

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Lucas Bao Theory Group, Department of Chemistry, Boston College
Merkert Center, 2609 Beacon Street Chestnut Hill, MA 02467-3860