Resumen de A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom

Christopher J. Cramer, Bethany L. Kormos, Paul Winget, Vanessa M. Audette, Jererny M. Beebe, Carolyn S. Brauer, W. Russ Burdick, Eric W. Cochran, Brian L. Eklov, Timothy J. Giese, Yongseok Jun, Lakshmi S. Devi-Kesavan, Christopher R. Kinsinger, Mickail E. Minyaev, Ramkumar Rajamani, J. S. Salsbury, John M. Stubbs, Jack T. Surek, Jason D. Thompson, Vincent A. Voelz, Collin D. Wick, Ling Zhang

• A molecular modeling exercise and an associated exam that have both competitive and cooperative learning aspects are described. Collaborative efforts are facilitated by Web-based information management. The exercise/exam is appropriate for use in undergraduate or graduate quantum chemistry or molecular modeling courses that have access to modest computational resources. Students develop a molecular potential energy surface, identify multiple minima and transition-state structures, repeat the process at two or more levels of theory, and then analyze the data looking for interesting chemical or computational phenomena.