New computational methods for chemistry and materials research

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Theoretical chemistry develops theories describing chemical processes and solves mathematical equations arising in these theories by using powerful computers. The goal of theoretical chemistry is to predict how substances behave without carrying out actual experiments. Because this approach does not require expensive laboratory equipment and in many cases gives the answer faster than experiment, it has become a major player in chemical and biological research, especially in designing new drugs and materials with valuable properties. As more and more scientists rely on computational chemistry to predict and understand properties of matter, demand for better theories and faster algorithms will continue to increase. This research program focuses on developing such tools and applying them to problems of modern chemistry.