Welcome to the Laboratory of Computational Chemistry and Chemical Informatics! We are a research team dedicated to the development of computational chemistry simulations and machine learning algorithms. Our research focuses on the following themes:

• Realistic simulations of electrochemical catalytic materials

• Dynamics modeling of the interfacial properties

• Development of artificial intelligence for chemical application

1. (2025/12/09) Congradulations. Zong-Rong published a two-step model for simulating solvatochromism effect on ACS Eng. Au, 2025, DOI: 10.1021/acsengineeringau.5c00087

2. Congraduations. Sheng-Hsuan just received the NSTC financial support of Graduate Students Study Abroad Program for visiting Computational Science Research Center at KIST in Seoul, Korea for 7 months (Mar-Sept, 2026).

3. Zong-Rong is visiting Yokohama City University (Oct-Dec, 2025)

4. Jasamine is working on her dual MS in  Kyushu Univ (10/2025 - 04/2026)

Address: 88, Sec. 4, Tingchow Rd., Wenshan Dist. Taipei 11677, Taiwan (ROC).

TEL: 886-2-77496207

Email: mktlab.chemntnu@gmail.com 

or mktsai@ntnu.edu.tw