Teaching Computational Chemistry

Submitted by Joanne Stewart / Hope College on Thu, 05/23/2019 - 14:10

This is a series of in-class exercises used to teach computational chemistry. The exercises have been updated and adapted, with permission, from the Shodor CCCE exercises (http://www.computationalscience.org/ccce). The directions provided in the student handouts use the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

Inorganic Chemistry

Submitted by Anthony L. Fernandez / Merrimack College on Wed, 05/22/2019 - 10:42
Description

This course introduces the chemistry of transition metals and main group elements. Topics include theories of bonding, kinetics and mechanisms of reactions of transition metal complexes, oxidation-reduction reactions, hard-soft acid-base theory, and solid-state chemistry. Applications of inorganic chemistry to other areas (organic, analytical, and physical chemistry, as well as biology and biochemistry) are highlighted throughout the course. The laboratory portion of the course involves the synthesis and spectroscopic investigation of inorganic complexes.

CompChem 06: Electron Densities, Electrostatic Potentials, and Reactivity Indices

Submitted by Joanne Stewart / Hope College on Wed, 05/22/2019 - 09:38
Description

This is the sixth in a series of exercises used to teach computational chemistry. It has been adapted, with permission, from a Shodor CCCE exercise (http://www.computationalscience.org/ccce). It uses the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

CompChem 04: Single Point Energies and Geometry Optimizations

Submitted by Joanne Stewart / Hope College on Tue, 05/21/2019 - 10:19
Description

This is the fourth in a series of exercises used to teach computational chemistry. It has been adapted, with permission, from a Shodor CCCE exercise (http://www.computationalscience.org/ccce). It uses the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

Supramolecular Chemistry Videos

Submitted by Shirley Lin / United States Naval Academy on Sun, 03/03/2019 - 08:08
Description

The Rebek Laboratory homepage contains information on and molecular visualizations of a variety of host-guest systems developed by the research group over several decades. The theme behind this set of examples is the use of hydrogen-bonding to achieve self-assembly. Under the "Research" tab, one can find four videos with narration: an introduction to molecular assembly and three videos of specific examples of self-assembled host systems (the cavitand, the cylinder and the volleyball).

Advanced ChemDraw (2019 Community Challenge #2)

Submitted by Chantal Stieber / Cal Poly Pomona on Tue, 02/12/2019 - 12:12
Description

This in-class activity was designed for a Chemical Communications course with second-year students. It is the second part of a two-week segment in which students learn how to use ChemDraw (or similar drawing software to create digital drawings of molecules).

Inorganic Chemistry

Submitted by Steven Girard / University of Wisconsin - Whitewater on Fri, 02/01/2019 - 11:58
Description

This course is composed of two components:

A. Lecture: