2021–2026 | Lucas Bao Theory Grp

2021-2023

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