Qinan Huang

Qinan Huang

PhD student in Molecular Engineering at University of Chicago

I am a first-year PhD student in Molecular Engineering at the University of Chicago (started Sep 2024). My work sits at the intersection of computational chemistry, machine learning and catalysis. Before Chicago I trained in synthetic and theoretical chemistry at Hunan University, UC Berkeley and UCLA.

πŸŽ“ Education

Period Degree / Program Institution & Location Highlights
Sep 2024 – present Ph.D. Molecular Engineering University of Chicago, USA Coursework & research rotation in AI-driven molecular design
Jan 2023 – May 2023 Visiting Student, Chemistry University of California, Berkeley, USA GPA 3.78/4.00 Β· CHEM121 (A), CHEM142 (A) Β· Grad courses CHEM220B, 262, 263B
Sep 2020 – May 2024 B.S. Chemistry Hunan University, Changsha, China GPA 3.71/4.00 Β· Rank 5/108 Β· Thesis advisor Shuanglin Qu

πŸ’Ό Experience (selected)

  • Computational enzymology – Houk Lab, UCLA (Jan 2023 – present)
    DFT & MD reveal how Diels-Alderases PyrI4/PloI4 convert 2+2 to 4+2 products via an induced-fit pathway.
  • Cu(II) cross-coupling – Hartwig Lab, UC Berkeley (Jan 2023 – May 2023)
    Predicted a radical oxalamide-ligand Ullmann mechanism; selected TPSS-D3(BJ) functional after FOD analysis.
  • Accurate PES with Ξ”-DFT – DiLabio Lab, UBC (Dec 2022 – Sep 2023)
    Built atom-centered potentials needing only 100 CCSD(T) points; achieved MAE ≀ 30 cm⁻¹ for HONO/HFCO.
  • Ag-Ο€-acid cyclobutylation – Qu Lab, Hunan University (Apr 2022 – Dec 2022)
    Clarified Ag activation of bicyclo[1.1.0]butanes and the H-bond network controlling stereo-selectivity.

πŸ† Honors & Awards

  • 2023 – Student Member, American Chemical Society
  • 2022 – Silver Medal, iGEM, Paris
  • 2022 – Meritorious Winner (Top 7 %), Mathematical Contest in Modeling
  • 2022 – Xiaomi Scholarship Β· Lopal Scholarship Β· First-Class Scholarship (Hunan University)
  • 2021 – National Scholarship (Top 0.2 %, Ministry of Education, China)

πŸ“„ Publications (selected)

  1. Hartwig JF, Delaney CP, et al. β€œA Non-Canonical Ullmann Coupling Mechanism Occurring Through Copper(II).” Science 381 (2023): 1079–1085. https://doi.org/10.1126/science.adi9226
  2. Wu WB, Huang QN, et al. β€œC(spΒ²)–H Cyclobutylation of Hydroxyarenes Enabled by Silver-Ο€-Acid Catalysis.” Chem. Sci. 14 (2023): 9696–9703. https://doi.org/10.1039/D3SC03258B
  3. DiLabio GA, Huang Q, et al. β€œAccurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data.” J. Phys. Chem. A 127 (2023): 8015–8024. https://doi.org/10.1021/acs.jpca.3c04558
  4. Wipf P, Huang QN, et al. β€œRhodium(I)-Catalyzed Annulation of Bicyclo[1.1.0]butyl-Substituted Dihydroquinolines and Dihydropyridines.” J. Am. Chem. Soc. 146 (2024): 14927–14934. https://doi.org/10.1021/jacs.4c04081

For full CV or code, see the links in the site header. βœ‰οΈ Feel free to reach out!