1. A Large-Scale Electrochemical Study of Lithium Cobalt Oxide Cathodes based on Hubbard-Corrected Density-Functional Theory and Statistical Mechanics Open Access Author: Zhao, Xinye Title: A Large-Scale Electrochemical Study of Lithium Cobalt Oxide Cathodes based on Hubbard-Corrected Density-Functional Theory and Statistical Mechanics Area of Honors: Materials Science and Engineering Keywords: density-functional theorycomputational materials science and engineeringlithium-ion batterieselectrochemistrycluster expansionsMonte-Carlo simulations File: Download Zhao_Xinye_Thesis__Final_.pdf Thesis Supervisors: Ismaila Dabo, Thesis SupervisorRobert Allen Kimel, Thesis Honors Advisor
2. First-Principles Study of Photocatalytic Semiconductors using Hubbard Corrected Density-Functional Theory for Hydrogen Production Restricted (Penn State Only) Author: Zhao, Wayne Title: First-Principles Study of Photocatalytic Semiconductors using Hubbard Corrected Density-Functional Theory for Hydrogen Production Area of Honors: Materials Science and Engineering Keywords: PhotocatalysisElectrochemistryMaterials ScienceDensity-functional theoryWater-splittingRenewable energyHydrogen File: Login to Download Thesis Supervisors: Ismaila Dabo, Thesis SupervisorRobert Allen Kimel, Thesis Honors Advisor
