Computational Chemistry for Chemistry Educators

MolySym is offering a professional development course to high school chemistry teachers that will provide a conceptual basis and be contextualized to the content that chemistry teachers actually teach called Computational Chemistry for Chemistry Educators. This online professional development course will deal with the model concept, the strengths and limitations of the theories on which molecular models are based, and ways to use various model types to illustrate chemical bonding and structure.

Course Description:

This is an 11-session online course designed to provide educators with sufficient information so that they can begin to use molecular modeling tools in the chemistry classroom to improve the education of their students. Each Session begins with a short description of the material to be covered. This is followed by a video lecture that provides background information on the subject covered in that Session. Each lecture is followed by a hands-on, step-by-step laboratory exercise that serves to demonstrate the material covered in the lecture. The laboratory exercises take full advantage of MolySym’s Hyper Molecular Modeling System.

The primary purpose of the course is to help educators clearly understand the technologies, techniques, tools, and the limitations of molecular modeling. This understanding will hopefully provide a stimulus for the creation of new methods of teaching complex topics to chemistry students at a variety of levels. Research has shown that students learn, retain, and internalize information more effectively when they are able to gather information, process it, and come to conclusions on their own. In the past such an approach has been difficult to employ in many chemical contexts. The Hyper Molecular Modeling System enables more effective educational pedagogy. It is up to the educator to make the best use of this technology. This course will provide the foundation upon which you can build improved educational materials for your students.

Educational Objectives:

We expect that, upon completion of this workshop, students will be able to provide authentic and appropriate answers/discussions to the following questions:

1. What is the role and purpose of computational chemistry? What does computational chemistry allow us to do that cannot be done using “traditional” (i.e. wet ) chemistry?
2. What is the fundamental mathematical expression that needs to be solved in doing computational chemistry? What are the terms in this equation, what is their significance, what variations can be used?
3. What are the approximations that can be used in doing computational chemistry? What are the pros and cons of the various approximations? How does choice of approximation affect the results, the computing time, etc.
4. There are roughly three different “flavors” to computational chemistry: ab initio methods, semiempirical methods, and molecular mechanics/molecular dynamics. What are these methods? How do they differ?
5. What are the fundamental units of measure used by computational chemists? What are some different ways that these fundamental units might be expressed?
6. What are some of the computer codes that one might use to do computational chemistry? What platforms are needed for these codes, what are the strengths and limitations of these codes?

Students are also able to:

1. Create molecules using the Hyper Molecular Modeling System, and perform basic operations (such as minimization).
2. Build, submit, and interpret a variety of calculations on a given molecule, such as geometry optimizations, frequency calculations, and transition structures.
3. Create, understand and explain various visualizations and animations, such as molecular orbitals, transition energy curves, and vibrational frequencies.
4. Conceive, implement, and provide an analysis to a small research question in a collaborative environment, and be able to communicate the results of that analysis in a variety of formats to diverse audiences.

Funding for this project was provided by Dept. of Education Institute of Education Sciences’ SBIR program.