This was 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 high-performance scientific workstations and
desktop computers, students created molecules, performed a variety of calculations and
manipulations of those molecules, and learned to communicate their observations and findings to
both lay and professional audiences. The fundamental computational techniques used included
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 involved formal lectures, structured hands-on labs and activities, and the
opportunity to work collaboratively with other students on a small research project.
We expect that, upon completion of this workshop, students will be able to provide 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?
Students are also able to:
create molecules using a graphical builder, and perform basic operations (such as
build, submit, and interpret a variety of calculations on a given molecule, such as geometry
optimizations, frequency calculations, and transition structures.
create, understand and explain various visualizations and animations, such as molecular
orbitals, transition energy curves, and vibrational frequencies.
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.