Computational Chemistry
Time: MWF 8:30 - 9:20
Location: 322 Jordan Hall of Science (most classes)
405 Jordan (odd Fridays)
Professor: Dan Gezelter
phone: 631-7595
office: 258 Stepan Chemistry
e-mail: gezelter@nd.edu
Office hours: By appointment
Web page: www.nd.edu/~gezelter/Teaching/650
Text: Molecular Modelling: Principles and Applications, by Andrew Leach
This book has been ordered by the Hammes Bookstore.
There is also a list of helpful books for this class.
Syllabus: www.nd.edu/~gezelter/Teaching/650/syllabus.html
Grade:
Homework & Computational Exercises (bi-weekly):   30%
Mid-semester Exam:   30%
Final project and presentation:   30%
Class participation & attendance:   10%
Other:

You should work with one of your classmates to solve the problems and do the exercises. However, you must write up the solutions to the problems and exercises on your own. Write-ups may be done on paper, or you may prefer to make a web page and email the URL to me. Either format will be OK.

You will need to begin thinking about topics for your final project now! You may elect to do a literature seminar using a paper that is fundamentally about classical molecular dynamics or Monte Carlo which is closely allied with your own research area. You must get the paper you wish to present approved by Dr. Gezelter before the midpoint of the semester.

If you work in one of the computational research groups, i.e. Corcelli; Gezelter; Schneider; Wiest; Maginn; or Izaguirre, you are strongly encouraged to develop an independent computational project using techniques that we will cover during this course. (That means no Gaussian, VASP, or other quantum mechanical codes!) You may, however, use other packaged software to do the simulations.

For both of these final projects, you will be expected to prepare a 30 minute presentation to the class. The Presentations will begin on Wednesday, April 7, 2010. Anyone doing a simulation project will be allowed to go at the end of the presentation schedule.

You may email me at any time with questions.

Exercises: I'll be posting the problem sets and computational exercises on the exercise web page each week.