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oai:ubir.buffalo.edu:10477/864762025-07-15T18:32:13Zcom_10477_77914col_10477_86252

Density Functional Theory (DFT) Studies of Hydrogen Rich Materials, Methylammonium Lead Bromide Perovskite and Silicon Dioxide Under Pressure Bi, Tiange; 0000-0001-5866-190X Zurek, Eva Chemistry chemistry Ph.D. Density functional calculations coupled with evolutionary crystal structure searches are carried out to study high pressure solid state systems. The first part of this dissertation focuses on explore the high pressure potential energy surface and the superconductivity of hydrogen rich materials. In the second part, structural analysis, molecular dynamics, and electronic calculations are performed on MAPbBr3 and SiO2 phases to provide explanations to experimental results. **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.** 2025-02-21T17:22:48Z 2025-02-21T17:22:48Z 2020 Text Dissertation http://hdl.handle.net/10477/86476 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