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After Joining UCSD

  1. Cation- and Potential-Dependent Modulation of Hydrophobic Hydration at Electrocatalytic Interfaces X. Yang, G. Liu, X. Ma, X. Xiao, A. Allangawi, H. Zhang, W.-L. Li The Journal of Physical Chemistry C, 2025.
  2. Dynamic construction of a durable epitaxial catalytic layer for industrial alkaline water splitting B. Chang, X. Liu, S. Zuo, Y. Ren, J. He, D. Wang, Y. Lei, M. Hu, W.-L. Li, M.A. Khan, R. Aleisa, R. Hu, Y. Hou, H. Liu, W. Zhou, Z. Lai, H.N. Alshareef, H. Zhang Nature Communications, 16, 7959, 2025.
  3. Topology-Aware Machine Learning for High-Throughput Screening of MOFs in C8 Aromatic Separation Y. Li, H. Li, J. Li, W.-L. Li Advanced Intelligent Discovery, 202500079, 2025.
  4. Facet Engineering-Modulated Electrochemiluminescence of Reticular Crystalline Nanoemitters T. Wu, G. Liu, Z. Zhang, X. Cai, H. Liu, P. Dong, X. Xu, J. Li, L. Wu, W.-L. Li, J. Lei Small, e07636, 2025.
  5. Photocatalytic H2O2 Production with >30% Quantum Efficiency via Monovalent Copper Dynamics F. Yang, C. Feng, S. Zuo, Q. Wang, F. Wei, M. Hu, Y. Ren, D. Liu, W.-L. Li, S. Wang, H. S. Alqahtani, Y. H. Ng, H. Zhang Journal of the American Chemical Society, 147(20), 17112-17120, 2025.
  6. Ammonia Synthesis under Ambient Conditions: Insights into Water–Nitrogen–Magnetite Interfaces S. K. Chandy, M. L. Luna, N. Z. Rustad, I. N. Zakaria, A. Siebert, S. Devlin, W.-L. Li, M. Blum, T. Head-Gordon Journal of the American Chemical Society, 2025.
  7. Structure Search with the Strategic Escape Algorithm J. Burkhardt, Y. Jia, W.-L. Li Journal of Chemical Theory and Computation, 21(7), 3765-3773, 2025.
  8. TinkerModeller: An Efficient Tool for Building Biological Systems in Tinker Simulations X. Wang, H. Liu, Y. Li, J. Li, W.-L. Li Journal of Chemical Theory and Computation, 21(5), 2712-2722, 2025.
  9. Nanoscale manipulation of single-molecule conformational transition through vibrational excitation W. Quan, Z. Wang, Y. Shi, K. Liang, L. Bi, H. Zhou, Z. Yin, W.-L. Li, S. Li Journal of the American Chemical Society, 147(5), 4504-4510, 2025.
  10. Tuning the free energy of host–guest encapsulation by cosolvent M. Nolten, K. T. Xia, S. Pezzotti, G. Schwaab, R. G. Bergman, K. N. Raymond, F. D. Toste, T. Head-Gordon, W.-L. Li, M. Havenith Physical Chemistry Chemical Physics, 27(19), 10120-10128, 2025.
  11. HedraRAG: Coordinating LLM Generation and Database Retrieval in Heterogeneous RAG Serving Z. Hu, V. Murthy, Z. Pan, W.-L. Li, X. Fang, Y. Ding, Y. Wang arXiv preprint, arXiv:2507.09138, 2025.
  12. Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides Z. Wang, W.-L. Li, S. Li arXiv preprint, arXiv:2505.03187, 2025.
  13. Conditional Generative Modeling for Amorphous Multi-Element Materials H. Li, C. Liu, Y. Guo, X. Luo, Y. Chen, G. Liu, Y. Li, R. Wang, Z. Wang, J. Wu, C. Ma, Z. Xie, J. Lv, Y. Ding, H. Zhang, J. Luo, Z. Zhong, M. Li, Y. Wang, W.-L. Li arXiv preprint, arXiv:2503.07043, 2025.
  14. Characterization of Coulomb Interactions in Electron Transport Through a Single Hetero-Helicene Molecular Junction Using Scanning Tunneling Microscopy Y. Shi, L. Bi, Z. Wang, K. Liang, J.-K. Li, X.-Y. Wang, W.-L. Li, S. Li The Journal of Physical Chemistry A, 2024.
  15. On the Remarkable Resistance to Oxidation by the Bi₁₈⁻ Cluster J. Ma, T.-T. Chen, H. Li, D. Bumüller, F. Weigend, T. Jian, M. Kappes, D. Schooss, W.-L. Li, X.-P. Xing, L.-S. Wang Science Advances, 10, eads4724, 2024.
  16. Probing the Structures and Lanthanum-Lanthanum Bonding in La₂Bₙ⁻ (n = 4–6) Clusters J. Burkhardt, T.-T. Chen, W. Chen, D. Yuan, W.-L. Li, L.-S. Wang Inorganic Chemistry, 63, 17215–17224, 2024.
  17. Ru nanoclusters encapsulated by defective TiO2 boost the hydrogen oxidation/evolution reaction Xiuting Fu, Xiaoxiao Huang, Yaping Cen, Xiaoyang Ren, Shao Jin, W.-L. Li, S. Tian Small, 2406387, 2024.
  18. Metalloborospherene Analogs to Metallofullerene J. Burkhardt, H. Prescott, W.-L. Li Inorganics, 12, 193, 2024.
  19. Unraveling the reaction progress of Norcoclaurine Synthase: A Combined LiGaMD and DFT Study X. Wang, H. Liu, J. Wang, L. Chang, J. Cai, Z. Wei, J. Pan, Y. Gao, X. Sun, X. Gu, S. Zeng, Y. Zhang, W.-L. Li, J. Li The Journal of Physical Chemistry B, 128, 9385–9395, 2024.
  20. AnB8–: Borozene Complexes with Monovalent Actinide W.-L. Li, J. Burkhardt Physical Chemistry Chemical Physics, 26, 16091-16095, 2024
  21. Local strain induced CO2 adsorption geometries and electrochemical reduction pathways shift C. Liu, Y. Bu, Y. Xu, A. Mahmood, J. Xie, Y. Fu,S. Li, C. Peng, Y. Wu, X. Liang, R. Zong, W.-L. Li, J. Zhou, L. Niu, B. Xu, M. Li National Science Review, 2024, nwae191
  22. Theoretical Investigation on One-Electron ϕ...ϕ Bonding in Diuranium Inverse Sandwich U2B6 Complex Enabled by a B6 Ring J. Burkhardt, W.-L. Li Inorganic Chemistry, 63, 18313–18322, 2024.
  23. Revisiting the Quasi-Aromaticity in Polynuclear Metal Chalcogenide Clusters and its Derivative “Cluster-Assembly” Crystalline Structures B. Wang, W.-L. Li Physical Chemistry Chemical Physics, 26, 17370-17382, 2024
  24. Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L612- Nanocage C. R. Reinhardt, M. T. Manetsch, W.-L. Li, T. Head-Gordon, H. J. Kulik Inorganic Chemistry, 63, 14609-14622, 2024.
  25. Enzyme Tunnel Dynamics and Catalytic Mechanism of Norcoclaurine Synthase: Insights from a Combined LiGaMD and DFT Study X. Wang, H. Liu, J. Wang, L. Chang, J. Cai, Z. Wei, J. Pan, X. Gu, W.-L. Li, J. Li The Journal of Physical Chemistry B, 128(39), 9385–9395, 2024.
  26. Operating a Multi-Level Molecular Dimer Switch through Precise Tip-Molecule Control Y. Shi, W. Quan, L. Bi, Z. Wang, K. Liang, H. Zhou, Z. Yin, W.-L. Li, S. Li arXiv preprint, arXiv:2409.04591, 2024.

Before Joining UCSD

  1. How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes W.-L. Li, Y Li, J Li, T Head-Gordon Chem Catalysis, 3 (7), 2023.
  2. The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory E. Rossomme, L. A. Cunha, W. Li, K. Chen, A. R. McIsaac, T. Head-Gordon, M. Head-Gordon Journal of Chemical Theory and Computation, 2023.
  3. Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections W.-L. Li, K. Chen, E. Rossomme, M. Head-Gordon, T. Head-Gordon Chemical Science, 14(39), 10934–10943, 2023.
  4. Quantum chemical studies of the electronic structures of anti-tumor agents: AuIIIL+ (L= porphine, tetraphenylporphyrin) W.-J. Fu, W.-L. Li, Y.-X. Zhang, J.-X. Zhang, J. Li Computational and Theoretical Chemistry, 1211, 113685, 2022.
  5. Optimizing the solvent reorganization free energy by metal substitution for Nanocage catalysis W.-L. Li, H. Hao, T. Head-Gordon ACS Catalysis, 12(7), 3782–3788, 2022.
  6. The smallest 4f-metalla-aromatic molecule of cyclo-PrB 2− with Pr–B multiple bonds Z.-L. Wang, T.-T. Chen, W.-J. Chen, W.-L. Li, J. Zhao, X.-L. Jiang, J. Li, L.-S. Wang, H.-S. Hu Chemical Science, 13(34), 10082–10094, 2022.
  7. AuB 8−: an Au–borozene complex W.-J. Chen, Y.-Y. Zhang, W.-L. Li, H.-W. Choi, J. Li, L.-S. Wang Chemical Communications, 58(19), 3134–3137, 2022.
  8. Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids K. Chen, W.-L. Li, T. Head-Gordon The Journal of Physical Chemistry Letters, 12(51), 12360–12369, 2021.
  9. d- and s-orbital populations in the d block: unbound atoms in physical vacuum versus chemical elements in condensed matter. A Dronskowski-population analysis K. Chen, W.-L. Li, W. H. E. Schwarz Zeitschrift für Naturforschung B, 76(10-12), 547–557, 2021.
  10. Monovalent lanthanide (I) in borozene complexes W.-L. Li, T.-T. Chen, W.-J. Chen, J. Li, L.-S. Wang Nature Communications, 12(1), 6467, 2021.
  11. Optimized pseudopotentials and basis sets for semiempirical density functional theory for electrocatalysis applications W.-L. Li, K. Chen, E. Rossomme, M. Head-Gordon, T. Head-Gordon The Journal of Physical Chemistry Letters, 12(42), 10304–10309, 2021.
  12. Constructing precise coordination of nickel active sites on hierarchical porous carbon framework for superior oxygen reduction S. Zhang, H. Xue, W.-L. Li, J. Sun, N. Guo, T. Song, H. Dong, J. Zhang, X. Ge, W. Zhang, Q. Wang Small, 17(35), 2102125, 2021.
  13. Critical role of thermal fluctuations for CO binding on electrocatalytic metal surfaces W.-L. Li, C. N. Lininger, K. Chen, V. V. Welborn, E. Rossomme, A. T. Bell, M. Head-Gordon, T. Head-Gordon JACS Au, 1(10), 1708–1718, 2021.
  14. Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La2B10– and La2B11– Z.-Y. Jiang, T.-T. Chen, W.-J. Chen, W.-L. Li, J. Li, L.-S. Wang The Journal of Physical Chemistry A, 125(12), 2622–2630, 2021.
  15. Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals C. N. Lininger, J. A. Gauthier, W.-L. Li, E. Rossomme, V. V. Welborn, Z. Lin, T. Head-Gordon, M. Head-Gordon, A. T. Bell Physical Chemistry Chemical Physics, 23(15), 9394–9406, 2021.
  16. An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage F. Sebastiani, T. A. Bender, S. Pezzotti, W.-L. Li, G. Schwaab, R. G. Bergman, K. N. Raymond, F. D. Toste, T. Head-Gordon, M. Havenith Proceedings of the National Academy of Sciences, 117(52), 32954–32961, 2020.
  17. Catalytic principles from natural enzymes and translational design strategies for synthetic catalysts W.-L. Li, T. Head-Gordon ACS Central Science, 7(1), 72–80, 2020.
  18. Unravelling the enigma of nonoxidative conversion of methane on iron single‐atom catalysts Y. Liu, J.-C. Liu, T.-H. Li, Z.-H. Duan, T.-Y. Zhang, M. Yan, W.-L. Li, H. Xiao, Y.-G. Wang, C.-R. Chang, J. Li Angewandte Chemie, 132(42), 18745–18749, 2020.
  19. H2 Formation Holds the Key to Opening the Fe Coordination Sites of Nitrogenase FeMo-cofactor for Dinitrogen Activation Y. Li, W.-L. Li, J.-C. Liu, J.-B. Lu, W. H. E. Schwarz, L. V. Moskaleva, et al. ChemRxiv, 2020.
  20. Spherical trihedral metallo-borospherenes T.-T. Chen, W.-L. Li, W.-J. Chen, X.-H. Yu, X.-R. Dong, J. Li, L.-S. Wang Nature Communications, 11(1), 2766, 2020.
  21. Formation and characterization of a BeOBeC multiple radical featuring a quartet carbyne moiety W.-L. Li, Q. Zhang, M. Chen, H.-S. Hu, J. Li, M. Zhou Angewandte Chemie International Edition, 59(17), 6923–6928, 2020.
  22. Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold V. V. Welborn, W.-L. Li, T. Head-Gordon Nature Communications, 11(1), 415, 2020.
  23. Recent Progresses in the Investigation of Rare-earth Boron Inverse Sandwich Clusters W.-L. Li, T.-T. Chen, Z.-Y. Jiang, L.-S. Wang, J. Li Chinese Journal of Structural Chemistry, 39(6), 1009–1018, 2020.
  24. A supramolecular radical dimer: high‐efficiency NIR‐II photothermal conversion and therapy B. Tang, W.-L. Li, Y. Chang, B. Yuan, Y. Wu, M.-T. Zhang, J.-F. Xu, J. Li, X. Zhang Angewandte Chemie International Edition, 58(43), 15526–15531, 2019.
  25. Quadruple bonding between iron and boron in the BFe(CO)3− complex C. Chi, J.-Q. Wang, H.-S. Hu, Y.-Y. Zhang, W.-L. Li, L. Meng, M. Luo, M. Zhou, J. Li Nature Communications, 10(1), 4713, 2019.
  26. Re©B8– and Re©B9–: New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family T.-T. Chen, W.-L. Li, H. Bai, W.-J. Chen, X.-R. Dong, J. Li, L.-S. Wang The Journal of Physical Chemistry A, 123(25), 5317–5324, 2019.
  27. Probing the electronic structure of the CoB16− drum complex: Unusual oxidation state of Co−1 W.-L. Li, T.-T. Chen, Z.-Y. Jiang, W.-J. Chen, H.-S. Hu, L.-S. Wang, J. Li Chinese Journal of Chemical Physics, 32(2), 241–247, 2019.
  28. La3B14−: an inverse triple-decker lanthanide boron cluster T.-T. Chen, W.-L. Li, W.-J. Chen, J. Li, L.-S. Wang Chemical Communications, 55(54), 7864–7867, 2019.
  29. Planar B41− and B42− clusters with double-hexagonal vacancies H. Bai, T.-T. Chen, Q. Chen, X.-Y. Zhao, Y.-Y. Zhang, W.-J. Chen, W.-L. Li, L. F. Cheung, B. Bai, J. Cavanagh, W. Huang, S.-D. Li, J. Li, L.-S. Wang Nanoscale, 11(48), 23286–23295, 2019.
  30. [La (ηx-Bx) La]−(x= 7–9): a new class of inverse sandwich complexes T.-T. Chen, W.-L. Li, J. Li, L.-S. Wang Chemical Science, 10(8), 2534–2542, 2019.
  31. Lanthanides with Unusually Low Oxidation States in the PrB3− and PrB4− Boride Clusters X. Chen, T.-T. Chen, W.-L. Li, J.-B. Lu, L.-J. Zhao, T. Jian, H.-S. Hu, L.-S. Wang, J. Li Inorganic Chemistry, 58(1), 411–418, 2018.
  32. Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes W.-L. Li, C. Ertural, D. Bogdanovski, J. Li, R. Dronskowski Inorganic Chemistry, 57(20), 12999–13008, 2018.
  33. Observation of highly stable and symmetric lanthanide octa-boron inverse sandwich complexes W.-L. Li, T.-T. Chen, D.-H. Xing, X. Chen, J. Li, L.-S. Wang Proceedings of the National Academy of Sciences, 115(30), E6972–E6977, 2018.
  34. A diuranium carbide cluster stabilized inside a C80 fullerene cage X. Zhang, W.-L. Li, L. Feng, X. Chen, A. Hansen, S. Grimme, S. Fortier, D.-C. Sergentu, T. J. Duignan, J. Autschbach, S. Wang, Y. Wang, G. Velkos, A. A. Popov, N. Aghdassi, S. Duhm, X. Li, J. Li, L. Echegoyen, W. E. Schwarz, N. Chen Nature Communications, 9(1), 2753, 2018.
  35. Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg) W.-L. Li, J.-B. Lu, Z.-L. Wang, H.-S. Hu, J. Li Inorganic Chemistry, 57(9), 5499–5506, 2018.
  36. Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation J. Jian, S.-X. Hu, W.-L. Li, M. J. van Stipdonk, J. Martens, G. Berden, J. Oomens, J. Li, J. K. Gibson Inorganic Chemistry, 57(7), 4125–4134, 2018.
  37. Über Oxidationszahl‐Obergrenzen in der Chemie S.-X. Hu, W.-L. Li, J.-B. Lu, J. L. Bao, H. S. Yu, D. G. Truhlar, J. K. Gibson, J. Marçalo, M. Zhou, S. Riedel, W. E. Schwarz, J. Li Angewandte Chemie, 130(12), 3297–3300, 2018.
  38. On the upper limits of oxidation states in chemistry S.-X. Hu, W.-L. Li, J.-B. Lu, J. L. Bao, H. S. Yu, D. G. Truhlar, J. K. Gibson, J. Marcalo, M. Zhou, S. Riedel, W. E. Schwarz, J. Li Angewandte Chemie International Edition, 57(12), 3242–3245, 2018.
  39. Electronic Structure and Bonding Situation in M2O2 (M = Be, Mg, Ca) Rhombic Clusters W.-L. Li, J.-B. Lu, L. Zhao, R. Ponec, D. L. Cooper, J. Li, G. Frenking The Journal of Physical Chemistry A, 122(10), 2816–2822, 2018.
  40. A supramolecular radical cation: folding-enhanced electrostatic effect for promoting radical-mediated oxidation B. Tang, W.-L. Li, Y. Jiao, J.-B. Lu, J.-F. Xu, Z. Wang, J. Li, X. Zhang Chemical Science, 9(22), 5015–5020, 2018.
  41. Recent Progress on the investigations of boron clusters and boron-based materials (I): borophene W.-L. Li, H.-S. Hu, Y.-F. Zhao, X. Chen, T.-T. Chen, T. Jian, L.-S. Wang, J. Li Sci. Sin.: Chim, 48(2), 98–107, 2018.
  42. From planar boron clusters to borophenes and metalloborophenes W.-L. Li, X. Chen, T. Jian, T.-T. Chen, J. Li, L.-S. Wang Nature Reviews Chemistry, 1(10), 0071, 2017.
  43. B26−: the smallest planar boron cluster with a hexagonal vacancy and a complicated potential landscape X.-M. Luo, T. Jian, L.-J. Cheng, W.-L. Li, Q. Chen, R. Li, H.-J. Zhai, S.-D. Li, A. I. Boldyrev, J. Li, L.-S. Wang Chemical Physics Letters, 683, 336-341, 2017.
  44. Preparation and Characterization of Uranium–Iron Triple‐Bonded UFe(CO)3− and OUFe(CO)3− Complexes C. Chi, J.-Q. Wang, H. Qu, W.-L. Li, L. Meng, M. Luo, J. Li, M. Zhou Angewandte Chemie International Edition, 56(24), 6932-6936, 2017.
  45. PrB7−: A Praseodymium‐Doped Boron Cluster with a PrII Center Coordinated by a Doubly Aromatic Planar η7-B73− Ligand T.-T. Chen, W.-L. Li, T. Jian, X. Chen, J. Li, L.-S. Wang Angewandte Chemie, 129(24), 7020-7024, 2017.
  46. A Very Short Be–Be Distance but No Bond: Synthesis and Bonding Analysis of Ng–Be2O2–Ng′ (Ng, Ng′=Ne, Ar, Kr, Xe) Q. Zhang, W.-L. Li, L. Zhao, M. Chen, M. Zhou, J. Li, G. Frenking Chemistry–A European Journal, 23(9), 2035-2039, 2017.
  47. Crown ether complexes of actinyls: a computational assessment of AnO2(15-crown-5)2+ (An = U, Np, Pu, Am, Cm) S.-X. Hu, W.-L. Li, L. Dong, J. K. Gibson, J. Li Dalton Transactions, 46(36), 12354-12363, 2017.
  48. Observation of a metal-centered B2-Ta@B18− tubular molecular rotor and a perfect Ta@B20− boron drum with the record coordination number of twenty W.-L. Li, T. Jian, X. Chen, H.-R. Li, T.-T. Chen, X.-M. Luo, S.-D. Li, J. Li, L.-S. Wang Chemical Communications, 53(10), 1587-1590, 2017.
  49. A supramolecularly activated radical cation for accelerated catalytic oxidation Y. Jiao, W.-L. Li, J.-F. Xu, G. Wang, J. Li, Z. Wang, X. Zhang Angewandte Chemie International Edition, 55(31), 8933-8937, 2016.
  50. Frontispiz: The Planar CoB18− Cluster as a Motif for Metallo-Borophenes W.-L. Li, T. Jian, X. Chen, T.-T. Chen, G. V. Lopez, J. Li, L.-S. Wang Angewandte Chemie, 128(26), 2016.
  51. The Planar CoB18− Cluster as a Motif for Metallo‐Borophenes W.-L. Li, T. Jian, X. Chen, T.-T. Chen, G. V. Lopez, J. Li, L.-S. Wang Angewandte Chemie, 128(26), 7484-7489, 2016.
  52. Manganese-centered tubular boron cluster–MnB16−: A new class of transition-metal molecules T. Jian, W.-L. Li, I. A. Popov, G. V. Lopez, X. Chen, A. I. Boldyrev, J. Li, L.-S. Wang The Journal of Chemical Physics, 144(15), 2016.
  53. Periodicity and Covalency of [MX2]− (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes C.-Q. Xu, X.-G. Xiong, W.-L. Li, J. Li European Journal of Inorganic Chemistry, 2016(9), 1395-1404, 2016.
  54. Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx− and UOx (x = 3–5) J. Su, W.-L. Li, G. V. Lopez, T. Jian, G.-J. Cao, W.-L. Li, W. H. E. Schwarz, L.-S. Wang, J. Li The Journal of Physical Chemistry A, 120(7), 1084-1096, 2016.
  55. Relativistic effects break periodicity in group 6 diatomic molecules Y.-L. Wang, H.-S. Hu, W.-L. Li, F. Wei, J. Li Journal of the American Chemical Society, 138(4), 1126-1129, 2016.