Experimental spectroscopists often find unexplainable spectral lines resulting from previously unknown isomers of molecules. Computational physicists can create possible isomers whose theoretical characteristics can be compared to experiment in order to track down these unknowns. Pharmaceutical companies might be interested in determining whether or not a certain drug can be manufactured and what its characteristics and interactions might be when combined with other molecules. Computations can help predict whether or not a molecule can be created in a stable form and how this molecule might react. Some of the work I've done in molecular modeling has varied from the simple predictions of the structures of families of molecules to how molecules interact at the active sites within zeolite materials.
Petroleum companies use such materials in the processing of organic compounds.
The structures of zeolites are quite interesting themselves. I worked for Dr. Larry Curtiss who is an excellent computational quantum chemist. In the future, I hope to learn about density functional theory calculations, which are more easily applied to large systems. Back To Dave's Home Page Physics Dept.