Quantum Computational Chemistry

[Xittenn]

I'm looking at completing my undergraduate as a double major in mathematics and computer science, but I want to do computational chemistry. The school offers a graduate degree in mathematics that specializes in scientific computing. From the perspective of a researcher would this be sufficient to publish papers in the field of quantum computational chemistry, or would I be looking at getting the second degree in chemistry or biochemistry as well?

[mississippichem]

I'm looking at completing my undergraduate as a double major in mathematics and computer science, but I want to do computational chemistry. The school offers a graduate degree in mathematics that specializes in scientific computing. From the perspective of a researcher would this be sufficient to publish papers in the field of quantum computational chemistry, or would I be looking at getting the second degree in chemistry or biochemistry as well?

 

There are most definitely people who publish in the field of computational chemistry who are not "chemists" by traditional standards. A degree in physics, computer science, or mathematics will give you some skills that are useful for computational science in general, more so than a chemistry degree will prepare you for some of these things. However the best way I've heard it put is that many problems in computational chemistry are motivated by ongoing problems in organic, inorganic, bio, or experimental physical chemistry and without a strong background in chemistry you may not be able to independently determine an interesting result when you see one!

 

Another thing to consider is that it may be difficult to maintain a career by doing computational chemistry alone. The field is young and funding can be slim. Many people who work in computational chemistry successfully also incorporate good experimental physical chemistry or relevant physics work. Physicists are more than equipped to handle the physics of molecular science, however once again only a background in chemistry will allow you to understand the scope and or relevance of problems and solutions.

 

With all that in mind know that there are some highly sophisticated methods out there such as relativistic density functional theory and similar that a rigorous understanding of is only accessible to those with very strong math and physics backgrounds. The actual implementation of these methods can also present a significant challenge for computer science people.

 

All in all I recommend that you do whatever floats your boat as you'll probably accomplish whatever you want if you learn the relevant material. Just make sure that you at least acquire the equivalent of a year of organic chemistry and a year of physical chemistry (Thermo, stat-mech, kinetics, equilibria, and simple QM). Those two courses will very much make you familiar with the nature of chemical problems and how that can be solved with physical methods.

Edited April 7, 2012 by mississippichem

[Xittenn]

All in all I recommend that you do whatever floats your boat as you'll probably accomplish whatever you want if you learn the relevant material. Just make sure that you at least acquire the equivalent of a year of organic chemistry and a year of physical chemistry (Thermo, stat-mech, kinetics, equilibria, and simple QM). Those two courses will very much make you familiar with the nature of chemical problems and how that can be solved with physical methods.

 

Absolutely, and I had asked the question so that I might have a clearer mind in selecting my electives. I wasn't sure if I should keep my electives focused so that I can complete a second degree quickly a few years after my first, or if I should focus my electives on what will best complement my skill set and future endeavours. I'm sure in the end I will probably go back to complete at the minimum a second BSc but the time frame will depend on how much I can do without it. I'm never too worried about work, I am quite employable even without a degree and this is probably why it has taken me so long to go back to school--I was too busy buying shoes!

 

Thanks for the feedback mississippichem!