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).

Organometallics

Submitted by Brian Anderson / Keene State College on Tue, 05/21/2019 - 12:37
Description

This course introduces the organometallic chemistry of the transition metals and main group elements with emphasis on common structural features and basic reaction types. The role of organometallic complexes in catalysis is also explored.

 

Inorganic Chemistry

Submitted by Brian Anderson / Keene State College on Tue, 05/21/2019 - 12:26
Description

An introduction to modern inorganic chemistry, including a description of transition- metal complexes and their role as catalysts, and a survey of the reactivity of selected elements of the main group. Three-hour lecture, three-hour laboratory

 

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).

CompChem 03: Choice of Theoretical Method

Submitted by Joanne Stewart / Hope College on Mon, 05/20/2019 - 10:54
Description

This is the third 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).

In the exercise, students compare the computational results (structures and energies) for different theoretical methods and basis sets.

CompChem 02: Introduction to WebMO

Submitted by Joanne Stewart / Hope College on Mon, 05/20/2019 - 10:11
Description

This is the second 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 was tested on WebMO Version 18 but should work with minimal modification on earlier versions. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

Inorganic Chemistry

Submitted by Gary Guillet / Furman University on Thu, 04/25/2019 - 16:02
Description

Introduces students to a broad overview of modern inorganic chemistry. Included are considerations of molecular symmetry and group theory, bonding and molecular orbital theory, structures and reactivities of coordination compounds, organometallic chemistry, catalysis and transition metal clusters. Laboratory experiences will include the measurement of several important features of coordination compounds, such as their electronic spectra and paramagnetism, as well as the synthesis and characterization of organometallic compounds.