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A list of all the posts and pages found on the site. For you robots out there, there is an XML version available for digesting as well.
Pages
Posts
Group photo @CUHK
Published:
Here’s a group photo from CUHK. 
Poster art
Published:
Our Poster on CHEMSMART: Chemistry Simulation and Modelling Automation Toolkit won the “Best Poster Award” at the International Conference of Computational Organic-synthesis Catalysis 2025 held from 24–27 Oct 2025 in SUSTech, Shenzhen, China! You can download the poster here: chemsmart_poster.pdf 
A Group Photo of Computational Photochemistry Group at KU Leuven
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As a group member you had unlimited free coffee. Nothing to complain. 
Computational Material Courses in Madrid
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C’est la vie. Madrid was so incredible that you could never know which one was more possible to happen, getting unexpected error message in your code or getting stuck in the elevator. 
National College Students Chemical Experiment Innovation Design Competition
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We proudly secured the No. 4 spot across the entire Eastern China Region! 
portfolio
- Development of automated computational chemistry workflow for complex systems
Duration: Aug 2025 – present
Supervisor: Prof. Xinglong Zhang
Institution: The Chinese University of Hong Kong, China
- Computational studies on complex biochemical systems
- Contributed to open-source software CHEMSMART for automating computational chemistry workflows, including the design and implementation of modules for high-throughput calculations and data management.
- Study of Isomerization Step of [P,O]-Chelated Nickel Catalysts
Published: January 28, 2025
Duration: Oct 2024 – Apr 2025
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.
- Research Internship - Solving 1D Schr¨ odinger Equation for Vibrational Energy Numerically
Duration: Feb 2023 – Jun 2024
Promotor: Prof. Jerome Loreau
Institution: KU Leuven, Belgium
- Employed the discretization method of wavefunction and mathematical transformation to code for a program to solve the Schr¨ odinger equation for the bending mode of triatomic molecules based on the Hamiltonian proposed by Carter and Handy.
- 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.
- MobiDraw- An Intelligent Identification Mobile Terminal Chemical Mapping App
Duration: Mar 2021 – Mar 2022
Institution: Tongji University, China
- Chinese National College Student Innovation and Entrepreneurship Training Project.
- Worked in a five-person team to program a Chemical Mapping App which can convert handwriting chemical formula into codes.
- 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.
publications
Unraveling the Mechanism and Influence of Auxiliary Ligands on the Isomerization of Neutral [P, O]-Chelated Nickel Complexes for Olefin Polymerization
Published in 2025
Recommended citation: Tan, J.; Liu, J.; Zhang, X. Unraveling the Mechanism and Influence of Auxiliary Ligands on the Isomerization of Neutral [P, O]-Chelated Nickel Complexes for Olefin Polymerization. J. Org. Chem. 2025, 90 (5), 2052–2061.
Download Paper
Stereocontrol on Helical Bimetallic DNA Catalysts with Switchable Enantioselectivity via Dynamic Reaction Distance Regulation
Published in 2026
| equal contribution† | undergraduate§ | master∇ | computational author# | corresponding author* |
Recommended citation: Sheng, J. ;† Koh, K. K. Y.;† Li, Z.;†# Liu, J.;†# Shi, Q.; Zheng, Y.; Zhang, X.;*# Zhu, R.* J. Am. Chem. Soc., 2026, 148, 1, 1164–1173.
Download Paper
talks
Talk 1 on Relevant Topic in Your Field
Published:
This is a description of your talk, which is a markdown file that can be all markdown-ified like any other post. Yay markdown!
Conference Proceeding talk 3 on Relevant Topic in Your Field
Published:
This is a description of your conference proceedings talk, note the different field in type. You can put anything in this field.
teaching
Teaching experience 1
Undergraduate course, University 1, Department, 2014
This is a description of a teaching experience. You can use markdown like any other post.
Teaching experience 2
Workshop, University 1, Department, 2015
This is a description of a teaching experience. You can use markdown like any other post.