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ERIC Number: EJ1083668
Record Type: Journal
Publication Date: 2006
Pages: N/A
Abstractor: As Provided
ISSN: ISSN-0009-2479
Incorporating Computational Chemistry into the Chemical Engineering Curriculum
Wilcox, Jennifer
Chemical Engineering Education, v40 n4 Fall 2006
A graduate-level computational chemistry course was designed and developed and carried out in the Department of Chemical Engineering at Worcester Polytechnic Institute in the Fall of 2005. The thrust of the course was a reaction assignment that led students through a series of steps, beginning with energetic predictions based upon fundamental principles in quantum mechanics, and ending with the development of rate expressions calculated from transition state theory with barrier heights extracted from high-level ab initio-based potential energy surfaces. Student examples are provided along with a detailed description of the course methodology.
Chemical Engineering Education, Chemical Engineering Division of ASEE. P.O. Box 142097, Gainesville, FL 32614. Tel: 352-392-0861; Fax: 352-392-0861; e-mail:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Identifiers - Location: Massachusetts
Grant or Contract Numbers: N/A