Computational Nanochemistry lab at Pusan National University explores chmically and physically interesting phenomena. especially those related to chemistry, physics, materials sceience, and nano science and technology. We use theory/simulation based on classical/quantum mechanics. Computer simulation can extract molecular mechanisms not available in experiments and it can also control experimental conditions precisely. We use molecular dynamics and Monte Carlo simulations based on statistical mechanics and stochastic theory. Using these methods, we perform atomistic, microscopic simulations, but we also develop a simple model that can explain experiments. Development of a numerical methodology (e.g. density functional theory in statistical mechanics) form another important part of research. Students in our lab learn the following physical, chemical, and computational knowledge:
- Classical, quantum, and statistical mechanics, and stochastic theory.
- Programming technique using Fortran, C, Matlab, and Python
- Data analysis and visulization techniques.
- Linux and Unix operating systems.
- Parallel computing
Feel free to contact us via email(jkjang@pusan.ac.kr) or tel(051-510-7348).