Computational Chemistry in undergrad?

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SUMMARY

The discussion centers on the necessary undergraduate courses for a math/computer science major to contribute effectively in Computational/Theoretical Chemistry. Key courses identified include Physical Chemistry (P Chem), Partial Differential Equations, and Fourier Series. The participant also emphasizes the importance of researching potential graduate programs, including reviewing course requirements and contacting professors for guidance. A valuable resource mentioned is the 2012 Summer REU brochure from the University of Georgia, which outlines essential classes for research in Computational Quantum Chemistry.

PREREQUISITES
  • Understanding of Physical Chemistry (P Chem)
  • Knowledge of Partial Differential Equations
  • Familiarity with Fourier Series
  • Experience in Numerical Analysis
NEXT STEPS
  • Research graduate programs in Computational Chemistry
  • Review the 2012 Summer REU brochure from the University of Georgia
  • Explore the discussion on quantum chemistry research problems
  • Contact professors in Computational Chemistry for advice on course selection
USEFUL FOR

Undergraduate students in math or computer science interested in transitioning to Computational Chemistry, as well as those seeking guidance on relevant coursework and research opportunities in the field.

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Hey there folks!

I'm a math/computer science major focusing on scientific computing and I was wondering what courses I would need to take in my undergrad to be able to help out in Computational/Theoretical Chemistry. I've taken general chem and taking P Chem soon, is this enough or are there other courses I would need to be helpful? Obviously since I'm not chemistry I won't be focusing as much on the actual chemistry and I'll have to work directly with a chemist most of the time, but how much do I need to know before he's not simply dragging me along with him(lol)? Also, are there any math courses that would be especially beneficial? I've taken Linear Algebra, Differential Equations, Vector Analysis, Numerical Analysis, and I'm going to take Partial Differential Equations and Fourier Series concurrently with P Chem. Thanks!
 
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If you have picked the school you will do your grad work it is easier. Or you have a few possible choices.

Google up those schools and see if their course calendars are on line. You can get information about requirements, admission standards, and so on. Possibly you can get info about courses that will be helpful. Possibly you can even email some of the profs you might like to work with and get their advice. They can also tell you if they might have room for a new grad student about the time you would finish undergrad. If they've already got nine you might like to pick another prof.
 
So I did a little research, and I think I found a good place if anyone else has the same question as me(in an attempt to prevent re-inventing the wheel). It's the 2012 brochure for a Summer REU in Computational Chemistry at the University of Georgia and it has a list of classes and interests that would be required for doing research in Computational Quantum Chemistry. Here's the link:
http://www.ccqc.uga.edu/summer//files/CCQC_Summer_Brochure_2012.pdf

Thanks for the advice, DEvens. If any computational chemists are out there lurking and would care to chime in for their individual input, I'd be grateful, but I think I've found a starting place.
 

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