The study of chemistry is enhanced by computer applications from the recent surge in technology. Universities combines computational and chemical science, leading to new discoveries, interdisciplinary programs. Worldwide, the number of computer science majors rose 22 percent in 2013, with now on average 400 computer science majors per university — the sixth straight year of increasing undergraduate enrollment.Computer science benefits the study of chemistry by adding a layer to analyze chemical processes. “Chemistry, specifically organic chemistry, has a puzzle-like nature that requires imagination to understand how a molecule is synthesized,”Methods for conducting chemistry experiments were different a century ago. Important discoveries, such as synthesizing life-saving drugs or finding cures for diseases, came from working with hands-on plastic ball-and-stick molecule models.Dressed in a white lab coat and protective goggles, the classical chemist sat behind his lab bench, pouring solutions and clanking beakers and test tubes until he made a discovery. While helpful in the earlier days, these methods are of little use on the microscopic scale when analyzing minuscule changes and rapid chemical reactions.Now, with greater knowledge of chemistry and advanced technologies, chemistry is done through other mediums — like a computer. Computational chemistry allows a computer to understand a specific aspect of science — such as the structure of a protein — and then learn how it functions. Applications of coupling computers and chemistry include creating solar cells and drugs and optimizing motor vehicles. “Today the computer is just as important a tool for chemists as the test tube.” Computerized models allow researchers to obtain precise numbers and find results that are impossible to conduct with hands-on experiments.

Computer applications in today's chemistry

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.