Not offered during summer 2001
Cost: $200*

Course Description:

This is a 30-hour workshop designed to introduce high school students to the investigation of chemical structure and behavior through the application of computational chemistry techniques. Using state-of-the-art research-level software on a high-performance scientific workstation, students will create molecules, perform a variety of calculations and manipulations of those molecules, and learn to communicate their observations and findings to both lay and professional audiences. The use of scientific visualization techniques and the creation of animations will be an important tool in this course. The fundamental computational techniques to be used include ab initio and semiempirical methods, two chemistry techniques that allow chemists to investigate the behaviors of molecules up to several hundred atoms in size.

The workshop will involve formal lectures, structured hands-on labs and activities, visits by practicing computational chemists, field trips to local pharmaceutical companies, and the opportunity to work collaboratively with other students on a small research project. Careful observations and reporting of those observations will be emphasized at all times.

Educational Objectives:

Upon completion of this workshop, students will be able to:

1. Provided authentic and appropriate answers/discussions to the following questions:
   • 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?
   • 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?
   • 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.
   • 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?
   • What are the fundamental units of measure used by computational chemists? What are some different ways that these fundamental units might be expressed?
   • 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?
2. Be able to create molecules using a graphical builder, and perform basic operations (such as minimization).
3. Be able to build, submit, and interpret a variety of calculations on a given molecule, such as geometry optimizations, frequency calculations, and transition structures.
4. Be able to create, understand and explain various visualizations and animations, such as molecular orbitals, transition energy curves, and vibrational frequencies.
5. Be able to 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.

Intended Audience:

This workshop is designed for high school age students, preferably those who have completed one semester of high school chemistry. Current enrollment in an honors chemistry/AP Chemistry course is recommended. Younger students who have not taken a basic chemistry course are eligible to apply, but should consult with the course instructor prior to registering.

Prerequisites:

Completion of a basic chemistry course, either in school or through some extracurricular program.

Tentative Syllabus (note: handouts from previous workshops are available for previewing):