Research

I. Research of interests

2D nanomaterials and biological materials
Polymer coating
Molecular dynamics force field development
Semiconductor clusters doped with transition metals
Transition metal oxide magnetic materials
Catalyst design

II. Programing

1. A simple Hartree-Fock program written in Python 3

In an attempt to learn programming, I have created a small program written in Python 3, which can solve the Schrödinger equation for HHe+ at the Hartree-Fock level. If you are interested in Python programming and basic quantum chemical theory, just have a look at it (on Github). In the future, this program will be improved and updated.

2. Python code to determine contact angle of droplets on the surface of materials

This is a piece of python code used to determine contact angles of a droplet on a surface. A 2D number-density map from Gromacs MD simulations is in need. This piece of code was written during my postdoctoral time at Institute for Frontier Materials (IFM) - Deakin University. This code is a part of a project with the aim of developing a new MD force field for simulation of biological molecules adsorbed on the MoS₂ surface. The code is self-explanatory. Since the project is in it progress and not published yet, it’s github repository is temporarily set to private. If you are really interested in this code and would like to use it for your work, please send me some words about your project and purpose, and access to the code will be granted. (will be updated soon)

Update: the code is open now. Please cite the paper below if you use this piece of code.

https://doi.org/10.1039/D1CC00426C

3. A bunch of bash scripts used for output analyses, input generation (Gaussian, Quantum Espresso, Molcas, Molpro)

Some bash scripts written during my PhD and postdoctoral research can be found on my github. Description and instruction will be updated for every script once I have spare time. If you would like to modify and use these script, feel free to do it. Note that take the risk yourself if anything wrong just happens to your data. I am happy to give answers to any question related to these scripts.

4. Small quantum chemical program written in C++

This program is under development, and will be available on Github very soon.