Symmetry, Group Theory, and Computational Chemistry

Submitted by Joanne Stewart / Hope College on Mon, 06/24/2013 - 22:46

These Learning Objects were used in an advanced undergraduate chemistry course that used computational chemistry as an integrative tool to help students deepen their understanding of structure, bonding, and reactivity and practice their integrative expertise by addressing complex problems in the literature and in their own research.

Online Courses Directory

Submitted by Adam Johnson / Harvey Mudd College on Mon, 04/01/2013 - 07:41

This website is a free and comprehensive resource that is a collection of open college courses that spans videos, audio lectures, and notes given by professors at a variety of universities. The website is designed to be friendly and designed to be easily accessed on any mobile device.

Computational Chemistry

Submitted by Lori Watson / Earlham College on Mon, 02/25/2013 - 16:07

My first computational collection

Atomic Orbital Display

Submitted by Flick Coleman / Wellesley College on Thu, 10/04/2012 - 12:26

This is a jmol display of the atomic orbitals from 1s to 4f that can be rotated in space. They are plotted relative to the x, y, and z-axes.

Computational Chemistry for Chemistry Educators

Submitted by Marites (Tess) Guinoo / University of St. Thomas on Thu, 07/19/2012 - 14:29

I learned of this website after attending the Computational Chemistry for Chemistry Educators (CCCE) workshop last summer '11. In this webpage you will find all the workshop lectures intended for audiences who do not have a computational expertise. You will also find lab exercises already written.

Colored Note Cards as a Quick and Cheap Substitute for Clickers

Submitted by Chris Bradley / Mount St. Mary's University on Tue, 07/17/2012 - 10:23

For many years I have resisted using clickers, mainly because at our university there is no standard universal clicker. I wanted to keep student costs as low as possible but also desired the type of live feedback during a lecture that clicker questions can provide. In both my general chem. (200-300 students) and upper division courses (50-75 students), I now pass out 4 or 5 colored notecards on the first day of class and make sure everyone has one of each color.

Manganese carbonyl calculation addition

Submitted by Adam Johnson / Harvey Mudd College on Mon, 10/03/2011 - 01:00

This is an addendum to the Manganese Carbonyl experiment (linked below).  In this part of the experiment, students carry out high level quantum mechanical calculations of reactants, intermediates, and products in order to determine which of two possible structures is correct.

The Eyring Equation

Submitted by Adam Johnson / Harvey Mudd College on Thu, 09/29/2011 - 01:46

I was taught (many years ago) the common misconception that fitting the linearized form of the Eyring equation overstates the error in the intercept because on a 1/T axis, the intercept is at infinite temperature, and the intercept is far from the real data. While researching various methods of data fitting, I stumbled across this great article from the New Journal of Chemistry (New J.

Exposure to Computational Chemistry: Reinforcing Concepts in Inorganic Chemistry

Submitted by Christine Thomas / Ohio State University on Sat, 06/25/2011 - 14:04

Groups of 2-4 students (depending on class size) are each assigned a different collaborative project that involves using DFT calculations to evaluate some of the principles of inorganic structure and bonding developed in lectures throughout the semester.  Each “project” involves comparing the computed properties (spectroscopic (IR), geometric,or relative energies) of a series of molecules and drawing conclusions about the observed differences using concepts developed in class.

Periodic trends in atomic size and electronegativity based on MO calculations

Submitted by Rob Scarrow / Haverford College on Sat, 06/25/2011 - 13:38

In Haverford College's course Chem 111:Structure and Bonding, we have included a workshop exercise that guides students through their first experience using electronic structure calculations.  We use the WebMO interface along with Gaussian03, but the exercise could be adapted for other electronic structure programs. The general structure of the exercise is as follows: