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| Computational
Chemistry |
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Honors level course, semester-long
Course Goals and Expectations:
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. Students will
learn specific techniques for studying chemistry computationally, and begin
to develop an understanding about the basic concepts used by computational chemists,
as well as the different types of software.
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 Syllabus and Timeline:
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. There is a short 15-20
minute quiz each week covering information learned during the previous week.
On average, students are expected to devote 8-10 hours a week, including both
"in class" and out of class activities.
Major topics include:- 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
In addition to regular lab activities, weekly quizzes, journal reading and discussion,
students are expected to do an independent project culminating in the completion
of a 6-10 page research article.
On-campus activities:
During on-campus sessions, students will spend considerable time interacting
with the computational chemistry server, improving their ability to set up computational
"jobs" and learning how to deal with the technical challenges of doing
computational calculations.
Communication:
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.
Prerequisites:
Students should have at least one semester of chemistry, preferably at the honors/AP
level. Students should also 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!
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Course Instructor
- Mr. Robert Gotwals
Mr. Robert Gotwals' primary focus is in the area of computational quantum
chemistry and the use of high performance computing in chemistry. He earned
a Bachelor's
of Science in Chemistry from East Carolina University. He also has a Master's
degree in Education of the Hearing-Impaired and a Master's degree in
Science Education, both from the University of Rochester. His major project
is the development of resources for students and teachers in computational
chemistry, including
the development of the North
Carolina High School Computational Chemistry server, and the National
Computational Chemistry Server. He has served as a Computational Chemistry
Educator for the Shodor Education Foundation, Inc. and as Associate Director
and Senior Science Educator for the Morehead Planetarium and Science Center
at the University of North Carolina at Chapel Hill.
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