An Educational Approach to Computationally Modeling Dynamical Systems
Chemists have used computational science methodologies for a number of decades and their utility continues to be unabated. For this reason we developed an advanced lab in computational chemistry in which students gain understanding of general strengths and weaknesses of computation-based chemistry by working through a specific research problem. The course introduced basic computational strategies and the students worked in several different areas (e.g., visualization, structure determination, modeling of reaction dynamics). During a student-selected, semester-long project modeling and exploring the dynamics associated with an oscillating reaction, students developed recognition and understanding of some of the complexities involved in computational work, as well as awareness of how simulation, theory, and experiment complement one another.
Journal of Chemical Education