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| Time: | T Th 11:00 - 12:15 | ||||||||||||
| Location: | 180 Nieuwland Science Hall (most classes) 202 Nieuwland Science Hall (combination: 3214*) |
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| Professor: | Dan Gezelter phone: 631-7595 office: 258 Stepan Chemistry e-mail: gezelter@nd.edu Office hours: By appointment |
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| Web page: | www.nd.edu/~gezelter/Teaching/650-Spring-2002 | ||||||||||||
| Mailing List: | chem650@maul.chem.nd.edu | ||||||||||||
| Text: | Molecular Modelling: Principles and
Applications, by Andrew Leach This book has been ordered by the Hammes Bookstore. There is also a list of books on reserve for this class. |
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| Syllabus: | www.nd.edu/~gezelter/Teaching/650-Spring-2002/syllabus.html | ||||||||||||
| Grade: |
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| 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! If your own research is non-computational, you may elect to do a literature seminar using a paper that is fundamentally about computational chemistry, but 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. Gezelter; Wiest; Maginn; or Izaguirre, your project will not be a literature seminar. It will involve a simulation using techniques that we will cover during this course. (That means no Gaussian!) 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 Tuesday April 2, 2002. 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. |
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| Exercises: | I'll be posting the problem sets and computational exercises on the exercise web page each week. |