Title

An Educational Approach to Computationally Modeling Dynamical Systems

Document Type

Article

Publication Date

January 2009

Abstract

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

Journal of Chemical Education

Volume

86

Issue

9

First Page

1072

Last Page

1076

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