Fall 2014

Using Computational Chemistry to Understand & Discover Chemical Reactions

Authors
K. N. Houk and Peng Liu
Abstract

Chemistry, the “science of matter,” is the investigation of the fabulously complex interchanges of atoms and bonds that happen constantly throughout our universe and within all living things. Computational chemistry is the computer modeling of chemistry using mathematical equations that come from physics. The field was made possible by advances in computer algorithms and computer power and continues to flourish in step with developments in those areas. Computational chemistry can be thought of as both a time-lapse video that slows down processes by a quadrillion-fold and an ultramicroscope that provides a billion-fold magnification. Computational chemists can quantitatively simulate simple chemistry, such as the chemical reactions between molecules in interstellar space. The chemistry inside a living organism is dramatically more complicated and cannot be simulated exactly, but even here computational chemistry enables understanding and leads to discovery of previously unrecognized phenomena. This essay describes how computational chemistry has evolved into a potent force for progress in chemistry in the twenty-first century.

K. N. HOUK, a Fellow of the American Academy since 2002, is the Saul Winstein Chair in Organic Chemistry in the Department of Chemistry and Biochemistry at the University of California, Los Angeles. He taught earlier at Louisiana State University and the University of Pittsburgh, and was Director of the Chemistry Division of the National Science Foundation. Over his career, he has “evolved” from an experimental physical organic chemist to a computational chemist, parallel to the developments of the research field described in this article.

PENG LIU is an Assistant Professor of Chemistry at the University of Pittsburgh. He obtained his Ph.D. in Chemistry at the University of California, Los Angeles, where he was a Postdoctoral Scholar in Professor K. N. Houk's research group. His research interests include computational studies of organometallic and organic reactions.

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