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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 Barriers
Electrocatalysis
Density Functional Theory
Butler-Volmer Kinetics

File:

Download Thesis_-_Michael_Regula.pdf

Thesis Supervisors:

Dr. Michael John Janik, Thesis Supervisor
Darrell Velegol, Thesis Honors Advisor

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 Theory
catalysis
electrocatalysis
biomass
reaction mechanism

File:

Download Brian_Brady_Final_Thesis.pdf

Thesis Supervisors:

Dr. Michael John Janik, Thesis Supervisor
Dr. Michael John Janik, Thesis Honors Advisor
Themis Matsoukas, Faculty Reader

Author:

Cai, Yusheng

Title:

A study of solvation energy using molecular dynamics and density functional theory

Area of Honors:

Chemical Engineering

Keywords:

Molecular Dynamics
Density Functional Theory
Solvation energy
Thermodynamic integration
Gromacs
proton
water

File:

Download Senior_Thesis_4_8_2019.pdf

Thesis Supervisors:

Scott Thomas Milner, Thesis Supervisor
Dr. Wayne Roger Curtis, Thesis Honors Advisor

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:

catalysis
hydrodeoxygenation
biomass
furfuryl alcohol
Density Functional Theory
vacancies

File:

Download Kelly_Weikel_thesis.pdf

Thesis Supervisors:

Michael John Janik, Thesis Supervisor
Michael John Janik, Thesis Honors Advisor
Robert Rioux, Faculty Reader