Computational Chemistry in undergrad?

In summary, if you are interested in doing research in Computational Quantum Chemistry, you will need to take classes in Linear Algebra, Differential Equations, Vector Analysis, Numerical Analysis, and Partial Differential Equations.
  • #1
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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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  • #2
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.
 
  • #3
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.
 
  • #5


As a computational chemist, I would say that your background in math and computer science is a great foundation for pursuing this field in undergrad. However, in order to be able to contribute to computational/theoretical chemistry research, you will need to have a solid understanding of chemistry principles and concepts. Taking general chemistry and physical chemistry is a great start, but you may also want to consider taking organic chemistry and inorganic chemistry courses to gain a more comprehensive understanding of the field.

In terms of math courses, the ones you have listed are all relevant and will be beneficial for computational/theoretical chemistry work. In particular, skills in numerical analysis and differential equations will be useful for solving complex chemical equations and simulations.

In addition to coursework, I would highly recommend seeking out research opportunities in computational chemistry labs to gain hands-on experience and further develop your skills. Working closely with a chemist in a research setting will also allow you to learn more about the specific techniques and methods used in computational chemistry.

Overall, with your background in math and computer science and by taking relevant chemistry courses, you will be well-equipped to contribute to computational/theoretical chemistry research in your undergrad. Keep up the good work and continue seeking out opportunities to learn and gain experience in this field. Best of luck to you!
 

Related to Computational Chemistry in undergrad?

1. What is computational chemistry?

Computational chemistry is a branch of chemistry that uses computer simulations and mathematical models to study chemical systems and processes. It combines principles from chemistry, physics, and computer science to understand and predict the behavior of molecules and materials at the atomic level.

2. How is computational chemistry used in undergraduate education?

Computational chemistry is often included as a component of undergraduate chemistry programs, where students can learn about theoretical methods and computer programs used in the field. It may also be used to supplement laboratory experiments and provide a deeper understanding of chemical concepts and reactions.

3. What are some common software programs used in computational chemistry courses?

Some popular software programs used in computational chemistry courses include Gaussian, GAMESS, and NWChem. These programs use quantum mechanics and molecular mechanics methods to calculate properties and behaviors of molecules and materials.

4. Do I need a strong background in computer science to study computational chemistry?

A strong background in computer science is not necessary to study computational chemistry in undergrad. However, basic programming skills and knowledge of computer languages such as Python or Fortran can be helpful in understanding and using computational chemistry software.

5. How can studying computational chemistry benefit me as an undergraduate student?

Studying computational chemistry can benefit undergraduate students by providing a deeper understanding of chemical concepts and reactions, as well as developing critical thinking and problem-solving skills. It can also be a valuable tool for research projects and prepare students for graduate studies in chemistry or related fields.

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