Date of Award:


Document Type:


Degree Name:

Doctor of Philosophy (PhD)


Chemistry and Biochemistry

Committee Chair(s)

Alexander I. Boldyrev


Alexander I. Boldyrev


Steven Scheiner


Stephen Bialkowski


David Farrelly


T. C. Shen


While the trial and error approach is still being a dominant pathway for synthesis of various compounds in chemistry, computation-driven approaches have recently been shown to be a very efficient way towards the rational design of new materials with tailored properties. In principle, theoretical design of materials may not only significantly reduce the costs associated with the experiment, but may also result in the prediction of novel compounds possessing completely unexpected geometries. These compounds can serve as long-lived catalysts, powerful batteries, efficient solar cells, or reliable energy storage materials. Since geometric structure of any system is related to its electronic structure, it is very important to understand how atoms are bonded together since the chemical properties of materials depend upon the chemical bonds that make it up. Armed with this knowledge, researchers are able to develop theoretical models and design principles, which can be used to describe the geometry of the given system as well as rationally design novel species possessing desired structures and properties. The common thread of this dissertation was the development of the chemical bonding models for a vast range of chemical systems, including gas-phase clusters observed in a molecular beam or isolated in a condensed phase, various hypervalent iodine molecules, experimentally made two-dimensional materials of carbon and boron, as well as theoretically predicted molecular chains and atom-thin sheets awaiting their experimental confirmation.



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