2021–2026 | Lucas Bao Theory Grp

2021-2025

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, in press (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, in press (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”, under review (2025)

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, in revision (2025)

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

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, 2–10 (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