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66. C. Teng, Y. Wang, and J. L. Bao,* “Physical Prior Mean Function-Driven Gaussian Processes Search for Minimum-Energy Reaction Paths with a Climbing-Image Nudged Elastic Band: A General Method for Gas-Phase, Interfacial, and Bulk-Phase Reactions”, Journal of Chemical Theory and Computation, 20, 4308–4324  (2024)

65. M. Zhong, Y. Wang, Y. Xie, S. Yuan, K. Ding, E. J. Begin, Y. Zhang, J. L. Bao,* and Y. Wang,* “Zinc-Coordinated Imidazole-Based Ionic Liquid as Liquid Salt for All-Temperature Aqueous Zinc-Ion Batteries”, Advanced Functional Materials, in press (2024)

64. C. Teng, D. Huang, E. Donahue, and J. L. Bao,* “Exploring Torsional Conformer Space with Physical Prior Mean Function-Driven Meta-Gaussian Processes”, The Journal of Chemical Physics, 159, 214111 (2023)

63. K. Ding, E. J. Begin, S. Yuan, M. Zhong, Y. Wang, Y. Zhang, X. Zeng, J. L. Bao,* and Y. Wang,* “Boosting Fast-Charging Capability of High-Voltage Li Metal Batteries with Ionic Liquid Modified Ethereal Electrolyte”, Advanced Energy Materials, 13, 2302443 (2023)

62. T. Luo, Y. Wang, B. Elander, M. Goldstein, Y. Mu, J. Wilkes, M. Fahrenbruch, J. Lee, T. Li, J. L. Bao,* U. Mohanty,* and D. Wang,* “Polysulfides in Magnesium-Sulfur Batteries”, Advanced Materials, 36, 2306239, (2024)


61. R. Meana-Pañeda, J. Zheng, J. L. Bao, S. Zhang, B. J. Lynch, J. C. Corchado, Y.-Y. Chuang, P. L. Fast, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, A. Fernández-Ramos, B. A. Ellingson, V. S. Melissas, J. Villà, I. Rossi, E. L. Coitiño, J. Pu, T. V. Albu, R. Zhang, X. Xu, A. Ratkiewicz, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, “Polyrate 2023: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics. New Version Announcement”, Computer Physics Communications, 294, 108933 (2024)

60. W. Chen, J. Zheng, J. L. Bao, D. G. Truhlar, X. Xu, “MSTor 2023: A New Version of the Computer Code for Multistructural Torsional Anharmonicity, Now with Automatic Torsional Identification Using Redundant Internal Coordinates”, Computer Physics Communications, 288, 108740 (2023)

59. Y. Wang, T. Luo, B. Elander, Y. Mu, D. Wang, U. Mohanty, and J. L. Bao,* "Characterizing Grain Boundary Effects on Mg²⁺ Conduction in Metal-Organic Frameworks", ACS Applied Materials & Interfaces, 15, 21659 (2023) 

58. C. Teng, D. Huang, and J. L. Bao,* "A Spur to Molecular Geometry Optimization: Gradient-Enhanced Universal Kriging with On-the-Fly Adaptive Ab Initio Prior Mean Functions in Curvilinear Coordinates", The Journal of Chemical Physics, 158, 024112 (2023)

Note: This work is featured in the highly selective 2022 JCP Emerging Investigators Special Collection

57. X. Yao, J. Wang, S. Lin, C. Tao, X. Zhang, W. Wang, C. Zhao, L. Wang,* J. L. Bao,* Y. Wang,* and T. Liu, "Surface Bromination of Lithium-Metal Anode for High Cyclic Efficiency", Advanced Energy Materials, 13, 2203233 (2023)


56. Y. Yuan, L. Zhou, H. Robatjazi, J. L. Bao, J. Zhou, A. Bayles, L. Yuan, M. Lou, M. Lou, S. Khatiwada, E. A. Carter, P. Nordlander, N. J. Halas, "Earth-Abundant Photocatalyst for H Generation from NH with Light-Emitting Diode Illumination", Science, 378, 889-893 (2022)

55. M. Lou, J. L. Bao, L. Zhou, G. N. Naidu, H. Robatjazi, A. I. Bayles, H. O. Everitt, P. Nordlander, E. A. Carter, N. J. Halas, "Direct HS Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production", ACS Energy Letters, 7, 3666−3674 (2022)​

54. C. Teng, Y. Wang, D. Huang, K. Martin, J.-B. Tristan, and J. L. Bao,* "Dual-Level Training of Gaussian Processes with Physically Inspired Priors for Geometry Optimizations", Journal of Chemical Theory and Computation, 18, 5739−5754 (2022)

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, 15, 9670–9682 (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, 144, 9172–9177 (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).

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