Electronic structure methods for studying non-covalent interactions in complex chemical environments
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Sirianni, Dominic A.
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Abstract
Non-covalent interactions (NCI) encompass the quantum mechanical forces felt between atoms and molecules which are not directly bonded to one another. Responsible for governing diverse chemical and physical phenomena, NCI are of fundamental interest in fields including materials design and drug discovery, among others. In order to study NCI accurately, quantum chemical methods must be employed whose computational expense often limits the systems which can be studied to at most 100 atoms. Often, this is challenge is addressed by examining NCI in small, representative subsystems, however this approach neglects the influence of chemical environment on these interactions. Furthermore, the best manner in which to study such environmental effects is still an open question in the field. Meeting these challenges will be the focus of this dissertation: through the development of novel quantum chemical methods, as well as the extension of existing methods, this work will seek to describe the effect of diverse chemical environments on non-covalent interactions. In this way, a more complete understanding of these phenomena will be provided, which can then be exploited to advance various chemical applications.
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2020-04-28
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Dissertation