Computational Chemistry
Chemistry in silico. Computational chemistry seeks to model chemical processes by computer to increase the understanding of chemical systems and to facilitate such things as chemists' ability to predict which reactions are worth actually carrying out in the laboratory, saving time and money. Reactions can be varied by inputs, conditions, and so forth, and hundreds or thousands of reactions can be carried out quickly and inexpensively.
Computational chemistry at UMCS. The Computer Science Department is involved in a project with the Chemistry Department to create a computational chemistry model of how impurities affect crystal growth. The crystals of interest are of metal halides, for example sodium chloride (table salt) or potassium chloride, and the impurities are primarily silver dicyanide. This particular system has some interesting optical memory properties. In addition, work done on this system should inform future work on simulating the properties of zeolites, which include such useful things as catalyzing the detoxification of nerve gas.
The project is under the direction of Howard Patterson in Chemistry and Roy Turner in Computer Science.