2021-2026
93. C.-H. Wang, C. Teng, J. L. Bao, and H. Zhou, “Directed Evolution of an m6A Eraser for Site-Selective Epitranscriptome Editing”, Nature Methods, accepted (2026)
92. M. Addo, E. Ficaretta, Y. Chang, W. Qiu, C. Teng, J. L. Bao, A. Chatterjee, and H. Zhou, “Development of m6A Readers for Enhanced Recognition In Vitro via Genetic Code Expansion”, ACS Chemical Biology, 21, 2611–2621 (2026)
https://doi.org/10.1021/acschembio.6c00476
91. E. Begin, C. Teng, and J. L. Bao,* “Optimizing Effective Potentials via Gradient-Enhanced Surrogates for Quantum Embedding”, Journal of Chemical Theory and Computation, 22, 8851–8867 (2026)
https://doi.org/10.1021/acs.jctc.6c01152
90. T. Li, and J. L. Bao,* “High-Fidelity Surrogate Framework for Rapid Solvation of Gas-Phase and Interfacial Reaction Potential Energy Surfaces”, Journal of Chemical Theory and Computation, 22, 7927–7939 (2026)
https://doi.org/10.1021/acs.jctc.6c00934
89. S. Lee, L. Yuan, E. Begin, D. Yang, C. Lim, Y. A. Zhang, L. Ma, C. Ophus, Y. Cui, J. L. Bao,* and J. A. Dionne,* “Plasmonic Photocatalysis Enables Selective Oxidative Coupling of Methane with Nitrous Oxide under Ambient Conditions,” Nature Nanotechnology, revision submitted and under review (2026)
88. L. Gomes, V. R. Sanctis, Y. Wei, T. Ji, R. Dong, K. Yang, J. L. Bao,* S. Mukerjee,* H. Dai,* “Divergent Lithium Polysulfide–Ion Association Pathways in Lithium–Sulfur Batteries: Implications for Sulfur Reduction Kinetics and Anode Stability”, Chemical Engineering Journal, 546, 178880 (2026)
https://doi.org/10.1016/j.cej.2026.178880
87. C. Teng, and J. L. Bao,* “Feynman Path Tube–Guided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on Surfaces”, Journal of Chemical Theory and Computation, 22, 4259–4275 (2026)
https://doi.org/10.1021/acs.jctc.6c00293
86. S. T. Rathnayake, E. Begin, R. Riddle, M. Foster, J. L. Bao,* and M. M. Waegele,* “Mechanistic Insights into the Electrochemical Reduction of Crotonaldehyde on Pd Nanoparticle Electrodes”, The Journal of Physical Chemistry C, 130, 6474–6484 (2026)
https://doi.org/10.1021/acs.jpcc.6c00030
85. K. Xia, T. Shen, K. Ren, S. Yuan, Y. Wang, and J. L. Bao,* “Catalyzing the Polysulfide Redox Chemistry in Lithium-Sulfur Batteries: Mechanisms Bridging First-Principles Theory and Experimental Characterization”, ACS Applied Materials & Interfaces, 18, 17356–17376 (2026)
https://doi.org/10.1021/acsami.5c25456
84. Y. Chang, Y. Xing, T. Li, S. Yuan, and J. L. Bao,* “Zwitterion-Mediated Interfacial Catalysis in Spent Li-Ion Battery Cathode Recycling”, The Journal of Physical Chemistry C, 129, 21545–21552 (2025)
https://doi.org/10.1021/acs.jpcc.5c05640
83. Y. Wei, Y. Wang, Y. Chang, S. Lang, S. Lin, and J. L. Bao,* “Breakdown of Linear Correlations in Methane Activation on Doped Nickel Nanoparticles: Physical Origins and Nonlinear Relations Revealed by Symbolic Regression”, Catalysis Science & Technology, 15, 7358–7370 (2025)
https://doi.org/10.1039/D5CY01066G
Note: This work is selected by the publisher for open access and featured in “Catalysis Science & Technology Open Access Spotlight 2025”.
82. E. Begin, and J. L. Bao,* “Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets”, The Journal of Physical Chemistry Letters, 16, 9977–9984 (2025)
https://doi.org/10.1021/acs.jpclett.5c02404
81. K. Ren, T. Li, Y. Shen, G. Li, J. Yang, S. Yuan, X. Dong, F. Wang, C. Wang, J. L. Bao,* and Y. Xia,* “Molecular Design of Non-fluorinated Linear Ethereal Solvent for High-voltage Li Metal Batteries”, Chemical Engineering Journal, 524, 169427 (2025)
https://doi.org/10.1016/j.cej.2025.169427
80. M. Fei, B. Chen, Y. Sakamoto, L. Wang, Y. Mu, J. Zhang, J. R. Wilkes, R. Gallenstein, J. Huang, J. L. Bao, W. Li, and D. Wang, “Direct Formation of C3 Oxygenates through Photocatalytic CH4–CO Coupling”, Journal of the American Chemical Society, 147, 25834–25840 (2025)
https://doi.org/10.1021/jacs.5c07634
79. C. Teng, and J. L. Bao,* “Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born-Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics”, Journal of Chemical Theory and Computation, 21, 5845–5857 (2025)
https://doi.org/10.1021/acs.jctc.5c00411
78. Y. Wang, T. Luo, Y. Mu, M. Goldstein, J. Wilkes, B. Elander, D. Wang, U. Mohanty, and J. L. Bao,* “Conformational Flexibility Dictates Thermal and Electrochemical Reactivities of Magnesium Polysulfides for Magnesium-Sulfur Battery Applications”, The Journal of Physical Chemistry C, 129, 8038–8049 (2025)
https://doi.org/10.1021/acs.jpcc.5c01352
77. M. Zhong, T. Li, S. Yuan, J. L. Bao,* and Y. Wang,* “Enhancing the Electrochemical Performance of Small Quinone Organic Electrode via High-Concentration Zn²⁺/K⁺ Hybrid Electrolyte for Aqueous Batteries”, Small, 21, 2501112 (2025)
https://doi.org/10.1002/smll.202501112
76. G. Asselin, Y. Wei, L. Gates, Y. Wang, J. L. Bao,* W. Xu, and N. Sa,* “Bridging Atomic Solvation Environment with Electrochemical Properties for the Bis(trifluoromethylsulfonyl)imide Based Divalent Cation Electrolytes for the Next-Generation Energy Storage Systems”, ACS Applied Materials & Interfaces, 17, 13916–13927 (2025)
https://doi.org/10.1021/acsami.4c20787
75. Y. Shen, T. Li, K. Ren, S. Yuan, K. Ding, K. Xia, J. L. Bao,* and Y. Wang,* “Integrating Ethereal Molecular Backbones into the Ester Solvent with High Solubility of Nitrate for High-Voltage Li Metal Batteries”, Advanced Materials, 37, 2501654 (2025)
https://doi.org/10.1002/adma.202501654
74. Y. Wei, and J. L. Bao,* “Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport Formalism”, The Journal of Physical Chemistry B, 129, 2082–2095 (2025)
https://doi.org/10.1021/acs.jpcb.4c08461
73. Y. Chang, C. Teng, and J. L. Bao,* “First-Principle Oligopeptide Structural Optimization with Physical Prior Mean-Driven Gaussian Processes: A Test of Synergistic Impacts of the Kernel Functional and Coordinate System”, Physical Chemistry Chemical Physics, 27, 5087-5097 (2025)
https://doi.org/10.1039/D4CP04378B
72. E. Begin, S. T. Rathnayake, Y. Wang, C. M. Schrader, M. N. Ismail, P. Fox, S. Wu, M. M. Waegele,* and J. L. Bao,* “Probing the Structure of the Electrochemical Double Layer at a Platinum Electrode Coated with a Metal-Organic Framework”, The Journal of Physical Chemistry C, 129, 2011–2019 (2025)
https://doi.org/10.1021/acs.jpcc.4c07664
71. Y. Yang, T. Li, R. Hou, K. Ren, S. Yuan, J. L. Bao,* and Y. Wang,* “Fluorinated Imidazolidinium Cations as Fluorine-Lean Interface Repairing Agent for Li Metal Batteries”, ACS Applied Materials & Interfaces, 17, 53535–53546 (2025)
https://doi.org/10.1021/acsami.5c12646
70. L. Yuan, B. B. Bourgeois, E. Begin, Y. Zhang, A. X. Dai, Z. Cheng, A. S. McKeown-Green, Z. Xue, Y. Cui, K. Xu, Y. Wang, M. R. Jones, Y. Cui, A. Majumdar, J. L. Bao,* and J. A. Dionne,* “Atmospheric Pressure Ammonia Synthesis on AuRu Catalysts Enabled by Plasmon-Controlled Hydrogenation and Nitrogen-Species Desorption”, Nature Energy, 11, 98–108 (2026)
https://www.nature.com/articles/s41560-025-01911-9
Note: This work is highlighted by Nature Synthesis under the "Research Highlight" for Catalysis.
69. Z. Li, Y. Wei, K. Zhou, X. Huang, X. Zhou, J. Xu, T. Kong, J. L. Bao,* X. Dong,* and Y. Wang,* “A Low Redox Potential and Long Life Organic Anode Material for Sodium-Ion Batteries”, Journal of Energy Chemistry, 100, 557–564 (2025)
https://doi.org/10.1016/j.jechem.2024.09.017
68. Y. Mu, J. Nyakuchena, Y. Wang, J. R. Wilkes, T. Luo, M. Goldstein, B. Elander, U. Mohanty, J. L. Bao, J. Huang, and D. Wang, “Sulfurized Two-Dimensional Conductive Metal-Organic Framework as a High-Performance Cathode Material for Rechargeable Mg Batteries”, Angewandte Chemie International Edition, 63, e20240928 (2024)
https://doi.org/10.1002/anie.202409286
67. Y. Wang, C. Teng, E. Begin, M. Bussiere, and J. L. Bao,* “PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution”, Journal of Chemical Theory and Computation, 20, 6826–6847 (2024)
https://doi.org/10.1021/acs.jctc.4c00594
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)
https://doi.org/10.1021/acs.jctc.4c00291
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, 34, 2316788 (2024)
https://doi.org/10.1002/adfm.202316788
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)
https://doi.org/10.1063/5.0176709
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)
https://doi.org/10.1002/aenm.202302443
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)
https://doi.org/10.1002/adma.202306239
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)
https://www.sciencedirect.com/science/article/abs/pii/S0010465523002783
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)
https://www.sciencedirect.com/science/article/pii/S0010465523000851?via%3Dihub
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)
https://doi.org/10.1021/acsami.3c02329
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)
https://aip.scitation.org/doi/10.1063/5.0133675
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)
https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202203233
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 H₂ Generation from NH₃ with Light-Emitting Diode Illumination", Science, 378, 889-893 (2022)
https://www.science.org/doi/10.1126/science.abn5636
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 H₂S Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production", ACS Energy Letters, 7, 3666−3674 (2022)
https://pubs.acs.org/doi/full/10.1021/acsenergylett.2c01755
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)
https://doi.org/10.1021/acs.jctc.2c00546
Note: This work is featured in the highly selective 2024 JCTC Early Career Board Selects collection.
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)
https://link.springer.com/content/pdf/10.1007/s12274-022-4582-1.pdf
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)
https://pubs.acs.org/doi/abs/10.1021/jacs.2c03499
51. D. Huang, J. L. Bao,* and J.-B. Tristan,* "Geometry Meta-Optimization", The Journal of Chemical Physics, 156, 134109 (2022)
https://aip.scitation.org/doi/abs/10.1063/5.0087165
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)
https://pubs.acs.org/doi/abs/10.1021/jacs.1c12324
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)
https://link.springer.com/article/10.1007/s10910-022-01334-x
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)
https://doi.org/10.1016/j.ensm.2021.11.009
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)
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c07133
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)
https://pubs.acs.org/doi/abs/10.1021/acsami.1c08392
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)
https://pubs.acs.org/doi/abs/10.1021/jacs.1c02029
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, 19183–19190 (2021)
https://onlinelibrary.wiley.com/doi/epdf/10.1002/anie.202103909
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)
https://doi.org/10.1073/pnas.2022109118
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).
https://www.sciencedirect.com/science/article/pii/S2211285521001051
https://doi.org/10.1016/j.nanoen.2021.105847
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).
https://www.annualreviews.org/doi/abs/10.1146/annurev-physchem-061020-053501