Jingyi Liu

Jingyi Liu

My job: creating stunning digital chemistry.
My reality: fixing semicolons so electrons don’t faceplant.

Portfolio

  • Study of Isomerization Step of [P,O]-Chelated Nickel Catalysts


Published: January 28, 2025
Duration: Oct 2024 – Present
Supervisor: Prof. Xinglong Zhang
Institution: The Chinese University of Hong Kong, China
    - Assisted in the revision of a research article on the isomerization processes involved in nickel-catalyzed copolymerization of ethylene with polar monomers.
    - Contributed to refining the study’s interpretation of DFT results, focusing on the mechanism and influence of auxiliary ligands on catalyst performance.

  • Master’s Thesis — QM/MM calculations on the photochemical dynamics of LSSmOrange


Duration: Sept 2023 – Jun 2024
Supervisors: Prof. Daniel Escudero, Prof. Jeremy Harvey
Institution: KU Leuven, Belgium
    - Explored new flavors of electronic structure methods, photo-physics and excited-state dynamics to calculate the excited state dynamics of LSSmOrange fluorescence protein by employing semi-empirical methods and a multi-scale technique.
    - Investigated surface-hopping behaviour of excited state proton transfer process of LSSmOrange.

  • Structure-property Modeling for Polyimide via Machine Learning Approaches


Duration: Dec 2021 – Jun 2022
Supervisor: Prof. Feng Zheng
Institution: Tongji University, China
    - Adopted machine learning method to indicate the significance of structures for rapid prediction of glass-transition temperature of polyimides.
    - Adapted 2D structural formulas into SMILES format and used online open libraries including RDkit to calculate the values of molecular descriptors.
    - Explored the applications of linear regression, random forest and artificial neural network in QSAR modelling.

  • Synthesis of Polimide Ionogel for Memory Materials and Strain Sensor


Duration: Mar 2020 – Sept 2021
Institution: Tongji University, China
    - National College Students Chemical Experiment Innovation Design Competition project.
    - Synthesized a polymide ionogel maintaining both excellent mechanical and magnetic properties.
    - Proposed a new method to embed nanoparticle ferroferric oxide into a new polymer framework. Attempted to show the inner H-bond via fluorescent protein.
    - Was awarded the First Prize of the 2nd National College Students Chemical Experiment Innovation Design Competition in both eastern china region and national finals.

  • Green Synthesis of Virginiamycin


Duration: Mar 2020 – Mar 2021
Institution: Tongji University, China
    - College Students Innovation Training Program
    - Worked in a 2-person team to design a low-cost, high selectivity method to synthesize Virginamycin via Wittig Reaction.