1. FORCE FIELDS FOR METALLIC CLUSTERS AND NANOPARTICLES Open Access Author: Legenski, Nicole Victoria Title: FORCE FIELDS FOR METALLIC CLUSTERS AND NANOPARTICLES Area of Honors: Physics Keywords: Density Functional TheoryForce FieldGoldSilverCopper File: Download ACTUAL_FINAL.pdf Thesis Supervisors: Robert C Forrey, Thesis SupervisorDr. Richard Wallace Robinett, Thesis Honors Advisor
2. Determining potential dependent activation barriers for elementary electrocatalytic reactions using density functional theory Open Access Author: Regula, Michael John Title: Determining potential dependent activation barriers for elementary electrocatalytic reactions using density functional theory Area of Honors: Chemical Engineering Keywords: Potential Dependent Activation BarriersElectrocatalysisDensity Functional TheoryButler-Volmer Kinetics File: Download Thesis_-_Michael_Regula.pdf Thesis Supervisors: Dr. Michael John Janik, Thesis SupervisorDarrell Velegol, Thesis Honors Advisor
3. Determining the Electrocatalytic Oxidation Mechanism of 1,2-propanediol Using Density Functional Theory Open Access Author: Brady, Brian Matthew Title: Determining the Electrocatalytic Oxidation Mechanism of 1,2-propanediol Using Density Functional Theory Area of Honors: Chemical Engineering Keywords: Density Functional Theorycatalysiselectrocatalysisbiomassreaction mechanism File: Download Brian_Brady_Final_Thesis.pdf Thesis Supervisors: Dr. Michael John Janik, Thesis SupervisorDr. Michael John Janik, Thesis Honors AdvisorThemis Matsoukas, Faculty Reader
4. A study of solvation energy using molecular dynamics and density functional theory Open Access Author: Cai, Yusheng Title: A study of solvation energy using molecular dynamics and density functional theory Area of Honors: Chemical Engineering Keywords: Molecular DynamicsDensity Functional TheorySolvation energyThermodynamic integrationGromacsprotonwater File: Download Senior_Thesis_4_8_2019.pdf Thesis Supervisors: Scott Thomas Milner, Thesis SupervisorDr. Wayne Roger Curtis, Thesis Honors Advisor
5. Multicomponent catalysis: Interfacial properties directing furfuryl alcohol hydrodeoxygenation pathways at doped TiO2-Pd core shell catalysts Open Access Author: Weikel, Kelly Title: Multicomponent catalysis: Interfacial properties directing furfuryl alcohol hydrodeoxygenation pathways at doped TiO2-Pd core shell catalysts Area of Honors: Chemical Engineering Keywords: catalysishydrodeoxygenationbiomassfurfuryl alcoholDensity Functional Theoryvacancies File: Download Kelly_Weikel_thesis.pdf Thesis Supervisors: Michael John Janik, Thesis SupervisorMichael John Janik, Thesis Honors AdvisorRobert Rioux, Faculty Reader
6. Metallic insights into the hydrogen-based solution to the fossil fuel problem Open Access Author: Mehta, Vyom Title: Metallic insights into the hydrogen-based solution to the fossil fuel problem Area of Honors: Materials Science and Engineering Keywords: Materials ScienceComputational ModelingInterfacial ElectrochemistryDensity Functional Theory File: Download SchreyerThesis_VyomMehta.pdf Thesis Supervisors: Ismaila Dabo, Thesis SupervisorAmy Carol Robinson, Thesis Honors Advisor
