Access to Computational Chemistry for Community Colleges via WebMO

Abstract

The use of computational molecular modeling to enhance the teaching of chemical concepts is becoming commonplace. Incorporation of this technique into the curriculum, however, typically requires financial investment. This reality poses a problem for institutions where funding and associated resources are scarce and has a potential negative impact on student learning. To address this situation, a free, universally accessible web resource designed to make computational chemistry available to community colleges and similar institutions that lack sufficient resources or expertise to design their own computational modules is presented. The website enables students to view, manipulate, and analyze Gaussian 09 outputs of organic molecules in the front-end user interface WebMO. The associated exercises guide students through key concepts in understanding the structure, bonding, and reactivity of organic molecules. The website and exercises have been used at two different two-year institutions as part of their second-semester organic chemistry courses.

WebMO: Web‐based computational chemistry calculations in education and research

“…WebMO can be used to provide computational and visual explanations of many concepts in organic chemistry courses and laboratories 72–83 :…”

“…Cabrillo College hosted a WebMO instance in a self‐described “hub‐and‐spoke” model that students and faculty from other community colleges could access. More recently, the University of Wisconsin at Madison organized an outreach program whereby regional institutions can run calculations to supplement experimental laboratory exercises 77 or access pre‐computed results created with the WebMO HTML export feature 72,78 …”

An Improved Mechanistic Interpretation of the Acid-Catalyzed Dehydration of Methylcyclohexanols

“…Output files of each calculation and a summary of the computational results are provided in the Supporting Information. In a manner similar to Zdanovskaia et al, 20 all computational results are available in the Supporting Information via an HTML-export from WebMO to allow students and instructors direct access to the computational data presented herein.…”

Computational Chemistry Activities with Avogadro and ORCA

“…In recent years, the uses of computational chemistry in the chemistry curriculum has become widespread − as more and more positive learning outcomes are reported. , This is significant not only because the simulations can provide valuable insight into chemical behaviors but also computational chemistry provides a hands-on experience of modeling. Modeling, often guided by simplification, can be considered as a visual way of linking theory with reality or the experiment.…”