Theoretical investigations of molecular self-assembly on symmetric surfaces

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dc.contributor.author Tuca, Emilian
dc.date.accessioned 2019-10-28T16:47:34Z
dc.date.available 2019-10-28T16:47:34Z
dc.date.copyright 2019 en_US
dc.date.issued 2019-10-28
dc.identifier.uri http://hdl.handle.net/1828/11290
dc.description.abstract Surface self-assembly, the spontaneous aggregation of molecules into ordered, sta- ble, noncovalently joined structures in the presence of a surface, is of great importance to the bottom-up manufacturing of materials with desired functionality. As a bulk phenomenon informed by molecular-level interactions, surface self-assembly involves coupled processes spanning multiple length scales. Consequently, a computational ap- proach towards investigating surface self-assembled systems requires a combination of quantum-level electronic structure calculations and large-scale multi-body classical simulations. In this work we use a range of simulation approaches from quantum-based methods, to classical atomistic calculations, to mean-field approximations of bulk mixed phases, and explore the self-assembly strategies of simple dipoles and polyaromatic hydrocarbons on symmetric surfaces. en_US
dc.language English eng
dc.language.iso en en_US
dc.rights Available to the World Wide Web en_US
dc.subject self-assembly en_US
dc.subject surface self-assembly en_US
dc.subject computational chemistry en_US
dc.subject Parallel Tempering Monte Carlo en_US
dc.subject supramolecular interactions en_US
dc.title Theoretical investigations of molecular self-assembly on symmetric surfaces en_US
dc.type Thesis en_US
dc.contributor.supervisor Paci, Irina
dc.degree.department Department of Chemistry en_US
dc.degree.level Doctor of Philosophy Ph.D. en_US
dc.description.scholarlevel Graduate en_US

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