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2021-2023

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, under review (2023)

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, 2306239, (2023)

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 (2023) 

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 H Generation from NH 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 HS 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

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