Computational Chemistry


MWF 9:25 - 10:15


310 Jordan Hall


Dan Gezelter
phone: 631-7595
office: 258 Stepan Chemistry
Office hours: Whenever my office door is open and I’m not otherwise occupied

Optional Textbook:


Homework & Computational Exercises (bi-weekly): 30%
Mid-semester Exam: 30%
Final project and presentation: 30%
Class participation & attendance: 10%


This is a course on molecular mechanics methods in computational chemistry, including molecular dynamics and Monte Carlo.

You may work with one or two 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 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, you are strongly encouraged to develop an independent computational project using techniques that we will cover during this course. (That means no Gaussian, VASP, Qchem, or other quantum mechanical codes!) You may, however, use other packaged software to do the simulations. The topic may be an offshoot of your own research, but should fundamentally be about simulation methodology.

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 19, 2017. 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.


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

Class Notes:

I’ll be posting the class notes as we complete a logical section (roughly every 2 weeks) on the notes web page each week.