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  Home > JCE Print > Journal of Chemical Education > Issues > 1996  > February  >
General Interest
Computational Chemistry for the Inorganic Curriculum
Kenny Lipkowitz, Greg M. Pearl, Daniel H. Robertson, and Franklin A. Schultz
Indiana University-Purdue University at Indianapolis, 402 North Blackford Street, Indianapolis, IN 46202
Cover
February 1996
Vol. 73 No. 2
p. 105
Abstract
Two inorganic chemistry laboratory exercises are described. The first involves parameterization of an empirical force field for molecular mechanics calculations of coordination complexes. Students are asked to demonstrate that the calculations work on well-characterized molecules and then to make predictions about molecules that have not yet been structurally characterized. The second experiment involves the extraction and manipulation of data from the Cambridge Structural Database. An emphasis is placed on substructure searching where students learn to define queries, evaluate data and carry out statistical analyses.
More Information
*  Citation
 Lipkowitz, Kenny B.; Pearl, Greg M.; Robertson, Daniel H.; Schultz, Franklin A. J. Chem. Educ. 1996 73 105.
*  Keywords
*  History
 Created:
Last Updated:		 9/25/1999
5/22/2006
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