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A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom
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Abstract
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.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Physical ChemistryKeywords (Feature):
Molecular Modeling Exercises and ExperimentsKeywords (Pedagogy):
Internet / Web-Based LearningKeywords (Subject):
Computational ChemistryCiting Articles
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This article has been cited by 3 ACS Journal articles (3 most recent appear below).
Cis and Trans Isomerization in Cyclic Alkenes: A Topic for Discovery Using the Results of Molecular Modeling
Susan E. Barrows and Thomas H. EberleinJournal of Chemical Education2004 81 (10), 1529Cis and Trans Isomerization in Cyclic Alkenes: A Topic for Discovery Using the Results of Molecular Modeling
Susan E. Barrows and Thomas H. EberleinJournal of Chemical Education2004 81 (10), 1529Beginning organic chemistry students are often taught the generalizations that alkenes are planar and that cis alkenes are less stable than their trans isomers. An exception to these rules occurs in cycloalkenes of fewer than eleven members, wherein cis ...
Molecular Dynamics Simulations of Simple Liquids
Owen F. Speer , Brian C. Wengerter and Ramona S. TaylorJournal of Chemical Education2004 81 (9), 1330Molecular Dynamics Simulations of Simple Liquids
Owen F. Speer , Brian C. Wengerter and Ramona S. TaylorJournal of Chemical Education2004 81 (9), 1330Students perform molecular dynamics simulations on a simple molecular liquid using the Amber suite of programs. They are introduced both to the physical theories underlying classical mechanics simulations and to the atom–atom pair distribution function. ...
Molecular Modeling of Environmentally Important Processes: Reduction Potentials
Donald G. Truhlar and Christopher J. Cramer , Anne Lewis and John A. BumpusJournal of Chemical Education2004 81 (4), 596Molecular Modeling of Environmentally Important Processes: Reduction Potentials
Donald G. Truhlar and Christopher J. Cramer , Anne Lewis and John A. BumpusJournal of Chemical Education2004 81 (4), 596Instructional interest at the undergraduate and graduate levels in computational quantum chemistry and molecular modeling as it applies to environmentally important processes is increasing. This is a reflection of the research interest in this emerging ...
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- Received: August 03, 2009
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