Robert (Bob) Gotwals

Modern science is conducted by making observations, doing experiments, developing theories, and using computer models. In this class, students will learn how to use molecular modeling (computational chemistry) to study chemistry. In addition to weekly labs, readings, and quizzes, students will be asked to complete a small independent project on a topic of interest.

This course is designed to teach students the technologies, techniques, and tools of computational science. The course will benefit students who are interested in any area of study that uses chemistry (including subjects such as environmental science, medicine, biology, materials science, nanotechnology, etc.).

NCSSM is one of the only high schools in the country that teaches computational chemistry. Students taking this course will have a significant advantage over other high school students in that they will have an increased understanding of the role of scientific computing. Research labs at the university level make significant use of computing in doing scientific research, and students completing this course will have the skills and knowledge to work in university-level computational research labs.

 Course Goals:

• Learn specific techniques for studying chemistry computationally
• Develop an understanding about the basic concepts used by computational chemists
• Learn the different types of software used by computational chemists

Major topics:

• Introduction to computational chemistry
• Applications of computational chemistry
• Fundamental mathematics and methods of computational chemistry
• Molecular mechanics methods
• Semi-empirical methods
• Quantum methods
• Introduction to basis sets
• Codes and software
• Research in computational chemistry
• Spectroscopic methods
• Transition states
• Troubleshooting failed jobs
• Thermochemistry
• Applications in medicine and environmental science
• Project work

 Prerequisites:

Students should have at least one semester of chemistry, preferably at the honors/AP level. Students should have a reasonable mathematics background, preferably at the algebra level or higher. Ability to work in a computing environment is not only a requirement for success in any distance learning program, but it is also important in doing computational chemistry. Students will spend a considerable number of hours interacting with the computer in this course!

Expectations:

During the course, we will study one major topic each week. Every topic consists of one or more lectures (conducted either over videoconferencing and/or through podcasts); reading of one or more chapters from A Chemistry Educator's Guide to Molecular Modeling; a small structured computational lab that students do individually or in a small group; a journal article to be read and discussed related to the weekly topic; a larger lab that is done individually or collaboratively outside of class. Each week, students will take a 15-20 minute quiz. In addition, students are expected to do an independent project culminating in the completion of a 6-10 page research article. On average, students are expected to devote 8-10 hours a week, including both "in class" and out of class activities.

Course Delivery:

Students will interact with the instructor and fellow students using a wide variety of technologies including: email, videoconferencing, chat rooms, podcasts, shared collaboration tools (such as Google Docs), and other resources. All students will have accounts on the North Carolina High School Computational Chemistry server, a computing platform for doing chemistry housed at and maintained by the North Carolina School of Science and Mathematics. There are no physical (wet) labs conducted in this course.