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2001
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September
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In the Classroom
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Molecular Modeling Exercises and Experiments
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A Cooperative Molecular Modeling Exercise--The Hypersurface as Classroom
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Christopher J. Cramer, Bethany L. Kormos, Paul Winget, Vanessa M. Audette, Jeremy M. Beebe, Carolyn S. Brauer, W. Russ Burdick, Eric W. Cochran, Brian L. Eklov, Timothy J. Giese, Yongseok Jun, Lakshmi S. D. Kesavan, Christopher R. Kinsinger, Mickail E. Minyaev, Ramkumar Rajamani, Jonathon S. Salsbury, John M. Stubbs, Jack T. Surek, Jason D. Thompson, Vincent A. Voelz, Collin D. Wick, and Ling Zhang
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431
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September 2001
Vol. 78 No. 9
p. 1202
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| Abstract |
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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.
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| More Information |
 Citation |
Cramer, Christopher J.; Kormos, Bethany L.; Winget, Paul; Audette, Vanessa M.; Beebe, Jeremy M.; Brauer, Carolyn S.; Burdick, W. Russ; Cochran, Eric W.; Eklov, Brian L.; Giese, Timothy J.; Jun, Yongseok; Kesavan, Lakshmi S. D.; Kinsinger, Christopher R.; Minyaev, Mickail E.; Rajamani, Ramkumar; Salsbury, Jonathon S.; Stubbs, John M.; Surek, Jack T.; Thompson, Jason D.; Voelz, Vincent A.; Wick, Collin D.; Zhang, Ling. J. Chem. Educ. 2001 78 1202.
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Keywords |
Computational Chemistry; Internet; MO Theory; Molecular Modeling / Dynamics; Problem-Based Learning; Theoretical Chemistry
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History |
Created:
Last Updated: |
August 14, 2001
August 31, 2005
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