Course Description

Course CodeCourse NameCreditsHours
5105061 Computational Chemistry 3.0 3
Description Computer simulation for prediction or comparison with experimental results becomes very popular in many fields due to the progress of computer performance. Thus, computational chemistry also become one of important fields in modern science. This course is designed to include some basic concepts in computational chemistry and mainly focuses on practical. The basic concepts of physical chemistry will be illustrated such as chemical bonding, molecular mechanics, quantum chemistry and molecular dynamics. In practical, the molecular design from small molecules to polymers and even solid state will be included first. Then, the energy levels calculations, simulations of spectroscopy will be done in some free quantum chemistry packages.