Computational Chemistry and Cheminformatics Laboratory
Research Field
Prof. Ming-Kang (Brad) Tsai received his PhD in University of Pittsburgh, US. Before returning to Taiwan, he worked as the postdoctoral researcher in Pacific Northwest National Laboratory in Washington State, US and Brookhaven National Laboratory in New York, US. He took is faculty position in Department of Chemistry of National Taiwan Normal University in 2010. He is currently a full professor in Department of Chemistry and also serves as the director of Intelligent Computing for Sustainable Research Development Research Center.
Our laboratory specializes at high performance computational chemistry and chemical Informatics. The relevant techniques can be accessed here are:
- High performance first-principle simulations, e.g. Density Functional Theory or ab initio Electronic Structure theory
- Molecular dynamics simulations at various levels of potential energy surfaces, e.g. classical force field, reactive force field, semi-empirical methods
- Constructing accurate and efficient potential energy surface by force matching or machine learning methods
- Building neuron network model for emerging molecular and materials property prediction
- Design generative model for automatic molecular and materials design
- Electrochemical mechanistic simulations for molecular or materials catalysts for small molecule activation
- Multi-scaling force field parametrization for modeling organic-inorganic hybrid materials
- Development of the artificial intelligence approach for materials and molecular design
- (2025) Guest editor of Journal of Vacuum Science and Technology
- (2024) The outstanding award for the innovation-oriented trilateral grant for young investigators of National Taiwan University System
- (2018) External PhD examiner for School of Energy and Environmental Science, City University of Hong Kong
- (2016) Guest editor of Journal of the Chinese Chemical Society
- PhD in Chemistry, University of Pittsburgh, US (2005)
- BS in Applied Chemistry, National Chiao Tung University, Taiwan (1997)
1 Vacancy
Job Description
The research topics for this internship are studying the electrochemical catalysis of CO2 reduction, hydrogen evolution, water oxidation, and nitrogen reduction reactions.
Preferred Intern Education Level
Looking for (1) the 3rd and 4th year undergraduate students or (2) master program students with training in computational chemistry
Skill sets or Qualities
Expectation for the applicants:
- Experience at Density Functional Theory simulations
- Willing to learn about working with supercomputer environment
- Experience at classical force field modeling