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oai:ubir.buffalo.edu:10477/785482025-09-18T04:52:12Zcom_10477_77914col_10477_78397

Interactions at the Surface-Adsorbate Interface: An Outlook Through Computational Work Miller, Daniel; 0000-0003-1507-2667 Zurek, Eva Chemistry chemistry computational chemistry physical chemistry Ph.D. The interaction between surfaces and adsorbates are discussed from the results of a multitude of different projects. Single molecule adsorption, molecular cluster formation, and hydrogen bonded molecular networks were studied and the results hold promise towards a variety of electronic applications, even in the absence of detailed experimental data. Density functional theory, with implementations that account for dispersion forces, was used to investigate the electronic structure of iron porphyrin, monosubstituted benzene derivatives, benzimidazole, 1,2-dihydro-1,2-azaborine, chevron-type graphene nanoribbons, and cocrystallization of croconic acid and a p-benzoquinonemonoimine zwitterion derivative on metallic surfaces. **To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.** 2018-10-26T02:55:16Z 2018-10-26T02:55:16Z 2018 2018-08-02 12:14:14 Text Dissertation http://hdl.handle.net/10477/78548 eng Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions. Copyright retained by author. application/pdf State University of New York at Buffalo