About Me
I am a first-year PhD student in Molecular Engineering at the University of Chicago (PME, started Sep 2024). My research lies at the intersection of computational chemistry, machine learning, and catalysis — using atomistic simulation and data-driven methods to understand and design chemical reactivity.
Before Chicago, I trained in synthetic and theoretical chemistry at Hunan University, UC Berkeley (Hartwig Lab), and UCLA (Houk Lab).
News
Sep 2024
Started PhD in Molecular Engineering at the Pritzker School of Molecular Engineering, University of Chicago.
Jun 2024
Paper on Rhodium(I)-catalyzed annulation of BCBs published in J. Am. Chem. Soc.
Sep 2023
Ullmann coupling mechanism paper with Hartwig Lab published in Science.
Aug 2023
Two papers published in Chem. Sci. and J. Phys. Chem. A.
Education
Sep 2024 – present
Ph.D. in Molecular Engineering
Pritzker School of Molecular Engineering, University of Chicago Chicago, USA
Research rotation in AI-driven molecular design; advisor search in progress.
Jan – May 2023
Visiting Student in Chemistry
University of California, Berkeley Berkeley, USA
GPA 3.78/4.00 · CHEM 121 (A), CHEM 142 (A) · Graduate courses: CHEM 220B, 262, 263B
Sep 2020 – May 2024
B.S. in Chemistry
Hunan University Changsha, China
GPA 3.71/4.00 · Rank 5/108 · Thesis advisor: Prof. Shuanglin Qu
Research Experience
Computational Enzymology
Houk Lab · UCLA
Jan 2023 – present
DFT and MD simulations revealing how Diels-Alderases PyrI4/PloI4 convert [2+2] to [4+2] products via an induced-fit conformational pathway. Identified key substrate–enzyme contacts controlling selectivity.
Cu(II)-Mediated Cross-Coupling
Hartwig Lab · UC Berkeley
Jan – May 2023
Predicted a radical oxalamide-ligand Ullmann mechanism via DFT; benchmarked 10+ density functionals using FOD analysis; selected TPSS-D3(BJ) as optimal for Cu(II) open-shell systems.
Accurate PES with Δ-DFT Machine Learning
DiLabio Lab · UBC
Dec 2022 – Sep 2023
Developed atom-centered potentials (ACPs) requiring only ~100 CCSD(T) reference points. Achieved MAE ≤ 30 cm⁻¹ for HONO and HFCO potential energy surfaces, enabling affordable high-accuracy thermochemistry.
Ag-π-Acid Cyclobutylation Mechanism
Qu Lab · Hunan University
Apr – Dec 2022
Elucidated Ag(I) activation of bicyclo[1.1.0]butanes (BCBs) and the H-bond network governing diastereoselectivity in C(sp²)–H functionalization. Computations guided catalyst and substrate optimization.
Publications
4
Rhodium(I)-Catalyzed Annulation of Bicyclo[1.1.0]butyl-Substituted Dihydroquinolines and Dihydropyridines
3
Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data
2
C(sp²)–H Cyclobutylation of Hydroxyarenes Enabled by Silver-π-Acid Catalysis: Diastereocontrolled Synthesis of 1,3-Difunctionalized Cyclobutanes
1
Cross-Coupling by a Noncanonical Mechanism Involving the Addition of Aryl Halide to Cu(II)
Honors & Awards
2023
Student Member, American Chemical Society
2022
Silver Medal, iGEM (International Genetically Engineered Machine), Paris
2022
Meritorious Winner (Top 7%), Mathematical Contest in Modeling (MCM/ICM)
2022
Xiaomi Scholarship · Lopal Scholarship · First-Class Scholarship, Hunan University
2021
National Scholarship (Top 0.2%, Ministry of Education, China)