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Title:Chemistry without Chemicals
Author(s):Huynh, Mioy
Abstract:The growth and power of the computer has truly propagated the field of theoretical chemistry, allowing for its application across an incredible range of problems. Put simply, we use the foundations of physics and mathematics to develop and apply computational tools to understand and solve chemical problems. Specifically, my research uses these tools to investigate mimics of the di-iron hydrogenase enzyme that catalyze the production of H2sought after for its potential as an energy carrier. These computational studies provide insight into the mechanism by which Nature produces H2 from a perspective not available to experiment. Elucidating these catalytic mechanisms can inspire the design and production of synthetic catalysts to be used industrially. This work is done collaboratively with experimentalists as theory and experiment have proven to be both a complement and supplement to each other. The image shows a synthesized and catalytically-active mimic of the di-iron hydrogenase enzyme set against a background of equations which form the basis of the computational methods. The red spheres represent the iron atoms, the blue spheres are substituents which can be modified favorably, and the white spheres (and light) represent two hydrogen atoms coming together to form H2 gas.
Issue Date:2014-05
Rights Information:Copyright 2014 Mioy Huynh
Date Available in IDEALS:2014-05-16

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