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Author:

Washton, Nancy Maurer

Title:

DETERMINATION OF OXIDE SURFACE REACTIVITY VIA SOLID-STATE NUCLEAR MAGNETIC RESONANCE AND AB INITIO METHODS

Graduate Program:

Chemistry

Keywords:

chlorosilane
surface modification
reaction pathways
ab initio
aluminosilicates
reactive surface area
NMR

File:

Download WashtonNancyMPhD.pdf

Committee Members:

Karl Todd Mueller, Committee Chair/Co-Chair
Barbara Jane Garrison, Committee Member
James David Kubicki, Committee Member
John B Asbury, Committee Member
Susan Louise Brantley, Committee Member

Author:

Zhang, Peihong

Title:

THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS

Graduate Program:

Physics

Keywords:

multigrid
finite element methods
Electronic structure
real-space methods
carbon nanotubes
ab initio
band structure
semiconductor
planewave
pseudopotential

File:

Download thesis.pdf

Committee Members:

Vincent Henry Crespi, Committee Chair/Co-Chair
Thomas E Mallouk, Committee Member
Nitin Samarth, Committee Member
Renee Denise Diehl, Committee Member
James Bernhard Anderson, Committee Member

Author:

Tiwary, Yogesh

Title:

PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY

Graduate Program:

Chemical Engineering

Keywords:

aluminum
self assembly
directed assembly
homoepitaxy
kinetic monte carlo
first principles
quantum mechanical calculation
ab initio
transition state theory
nudged elastic band
atomic interaction
surface relaxation

File:

Download Thesis.pdf

Committee Members:

Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Costas D Maranas, Committee Member
Michael John Janik, Committee Member
Jorge Osvaldo Sofo, Committee Member

Author:

Kumar, Nitin

Title:

Ab Initio Molecular Dynamics Study of Water Dissociation and Proton Dynamics on Rutile and Cassiterite Surfaces

Graduate Program:

Physics

Keywords:

rutile(110)
interface
rutile water interface
proton jump
cassiterite water interface
water dissociation
ab initio

File:

Download Thesis_NitinKumar_2012May_Physics.pdf

Committee Members:

Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Renee Denise Diehl, Committee Member
Reka Z Albert, Committee Member
Coray M Colina, Committee Member