53. S. Lin, J.-B. Tristan, Y. Wang, and J. L. Bao,* “Dry Reforming of Methane on Doped Ni Nanoparticle: Feature-Assisted Optimizations and Ranking of Doping Metals for Direct Activations of CH4 and CO2”, Nano Research, published online (2022)

52. B. Long, Y. Xia, J. L. Bao, J. Carmona-García, J. C. Gómez Martín, J. M. C. Plane, A. Saiz-Lopez, D. Roca-Sanjuán, and J. S. Francisco, “Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere”, Journal of the American Chemical Society, published online (2022)



51. D. Huang, J. L. Bao,* and J.-B. Tristan,* “Geometry Meta-Optimization”, The Journal of Chemical Physics, 156, 134109 (2022)


50. Y. Xia, B. Long, S. Lin, C. Teng, J. L. Bao,* and D. G. Truhlar,* “Large Pressure Effects Caused by Internal Rotation in the s-cis-syn-Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure”, Journal of the American Chemical Society, 144, 4828–4838 (2022)


49. D. Huang, C. Teng, J. L. Bao,* and J.-B. Tristan,* “mad-GP: Automatic Differentiation of Gaussian Processes for Molecules and Materials”, Journal of Mathematical Chemistry, 60, 969–1000 (2022)


48. C. Fu, S. Lin, C. Zhao, J. Wang, L. Wang,* J. L. Bao,* Y. Wang, and T. Liu,* “Li Migration, Nucleation and Growth Behavior Regulated by A Lithiophilic Cobalt Phosphide-Doped Carbon Nanofibers Derived Ion/Electron Conductive Framework”, Energy Storage Materials, 45, 1109–1119 (2022) 


47. S. Lin, C. Teng, and J. L. Bao,* “CO2 Adsorptions on d-Block-Metal-Doped Nickel Nanoparticles: Unexpected Adsorption Configurations Predicted by Machine Intelligence”, The Journal of Physical Chemistry C, 125, 19839−19846 (2021)


46. Y. Wang, T. Luo, Y. Li, A. Wang, D. Wang, J. L. Bao,* U. Mohanty,* and C.-K. Tsung* “Molecular-Level Insights into Selective Transport of Mg2+ in Metal-Organic Frameworks”, ACS Applied Materials & Interfaces, 13, 51974–51987 (2021)


45. B. Long, Y. Wang, Y. Xia, X. He, J. L. Bao,* and D. G. Truhlar,* “Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy”, Journal of the American Chemical Society, 143, 8402−8413 (2021)


44. H. Zhang, J. Luo, M. Qi, S. Lin, Q. Dong, H. Li, N. Dulock, C. Povinelli, N. Wong, W. Fan, J. L. Bao, and D. Wang, “Enabling Lithium Metal Anode in Nonflammable Phosphate Electrolyte with Electrochemically Induced Chemical Reactions”, Angewandte Chemie International Edition, 60, 2–10 (2021)


43. L. Zhou, M. Lou, J. L. Bao (equal contribution), C. Zhang, J. G. Liu, J. M. P. Martirez, S. Tian, L. Yuan, D. F. Swearer, H. Robatjazi, E. A. Carter, P. Nordlander, and N. J. Halas, “Hot Carrier Multiplication in Plasmonic Photocatalysis”, Proceedings of the National Academy of Sciences U.S.A., 118, e2022109118 (2021) 



42. S. Yuan, S. Weng, F. Wang, X. Dong, Y. Wang, Z. Wang, C. Shen,* J. L. Bao,* X. Wang,*  and Y. Xia,*  “Revisiting the Designing Criteria of Advanced Solid Electrolyte Interphase on Lithium Metal Anode under Practical Condition”, Nano Energy, 83, 105847 (2021). 



41. J. M. P. Martirez, J. L. Bao, and E. A. Carter, “First-Principles Insights into Plasmon-Induced Catalysis”, Annual Review of Physical Chemistry, 72, 99–119 (2021).