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1. Theoretical and Computer Simulation Insights into Stimuli-Responsive Polymer Systems

open_access
Open Access
Author:
Kisselev, Alexei M.
Title:
Theoretical and Computer Simulation Insights into Stimuli-Responsive Polymer Systems
Graduate Program:
Physics
Keywords:
solution thermodynamics
aqueous polymer solutions
copolymers
polymer systems
light-responsive
temperature-responsive
stimuli-responsive
phase diagrams
equation of state
hydrogen bonding
molecular dynamics
File:
Download Kisselev-Dissertation.pdf
Committee Members:
Evangelos Manias, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Leonid Berlyand, Committee Member

2. APPLICATION OF REAXFF BASED REACTIVE MOLECULAR DYNAMICS TO SIMULATE LASER INDUCED INCANDESCENCE OF SOOT AND CHAR OXIDATION

open_access
Open Access
Author:
Kamat, Amar
Title:
APPLICATION OF REAXFF BASED REACTIVE MOLECULAR DYNAMICS TO SIMULATE LASER INDUCED INCANDESCENCE OF SOOT AND CHAR OXIDATION
Graduate Program:
Mechanical Engineering
Keywords:
laser induced incandescence
soot
reaxff
molecular dynamics
accommodation coefficients
File:
Download Kamat_Thesis_Feb7.pdf
Committee Members:
Prof Adri Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

4. MOLECULAR DYNAMICS SIMULATIONS OF ATOMIC AND CLUSTER BOMBARDED SURFACES

open_access
Open Access
Author:
Smiley Jr., Edward J
Title:
MOLECULAR DYNAMICS SIMULATIONS OF ATOMIC AND CLUSTER BOMBARDED SURFACES
Graduate Program:
Chemistry
Keywords:
molecular dynamics
secondary ion mass spectrometry
cluster
C60
File:
Download 11-04-06Thesis.pdf
Committee Members:
Nicholas Winograd, Committee Chair/Co-Chair
Barbara Jane Garrison, Committee Chair/Co-Chair
Peter C Jurs, Committee Member
Vincent Henry Crespi, Committee Member

5. Molecular scale spectroscopy and simulation of stressed lipid bilayers

open_access
Open Access
Author:
Muddana, Hari Shankar
Title:
Molecular scale spectroscopy and simulation of stressed lipid bilayers
Graduate Program:
Bioengineering
Keywords:
lipid bilayers
molecular dynamics
fluorescence spectroscopy
membranes
File:
Download Muddana_Dissertation.pdf
Committee Members:
Peter J Butler, Dissertation Advisor/Co-Advisor
Peter J Butler, Committee Chair/Co-Chair
William O Hancock, Committee Member
Cheng Dong, Committee Member
Sulin Zhang, Committee Member

6. Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids

open_access
Open Access
Author:
Ryan, Kathleen Elizabeth
Title:
Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids
Graduate Program:
Chemistry
Keywords:
particle bombardment
simulations
molecular dynamics
secondary ion mass spectrometry
SIMS
File:
Download KERyanThesis6-24-09.pdf
Committee Members:
Barbara Jane Garrison, Dissertation Advisor/Co-Advisor
Barbara Jane Garrison, Committee Chair/Co-Chair
Sharon Hammes Schiffer, Committee Member
Nicholas Winograd, Committee Member
Deborah A Levin, Committee Member

7. CATALYTIC AND STRUCTURAL ROLES OF NUCLEOBASES AND METAL IONS IN SMALL RIBOZYMES: NEW INSIGHTS FROM CALCULATIONS AND COMPARISON TO EXPERIMENTS

open_access
Open Access
Author:
Veeraraghavan, Narayanan
Title:
CATALYTIC AND STRUCTURAL ROLES OF NUCLEOBASES AND METAL IONS IN SMALL RIBOZYMES: NEW INSIGHTS FROM CALCULATIONS AND COMPARISON TO EXPERIMENTS
Graduate Program:
Integrative Biosciences
Keywords:
NLPB
reverse GU wobble
wobble
ribozyme
RNA
molecular dynamics
HDV
File:
Download NVeeraraghavan-eTD.pdf
Committee Members:
Prof Sharon Hammes Schiffer, Dissertation Advisor/Co-Advisor
Philip C. Bevilacqua, Committee Chair/Co-Chair
Sharon Hammes Schiffer, Committee Chair/Co-Chair
William George Noid, Committee Member
Andrey S Krasilnikov, Committee Member
Reka Z Albert, Committee Member

8. Mechanical Properties of Particle Systems Using a Molecular Dynamics Approach Inspired by Continuum Homogenization

open_access
Open Access
Author:
Andia, Pedro C.
Title:
Mechanical Properties of Particle Systems Using a Molecular Dynamics Approach Inspired by Continuum Homogenization
Graduate Program:
Engineering Science and Mechanics
Keywords:
multi-scale materials modeling
molecular dynamics
continuum mechanics
homogenization theory
effective stress
effective strain
File:
Download PCA-Dissertation.pdf
Committee Members:
Francesco Costanzo, Committee Chair/Co-Chair
Gary L Gray, Committee Chair/Co-Chair
Lawrence H Friedman, Committee Member
Russell Messier, Committee Member
Andrew Leonard Belmonte, Committee Member

9. Molecular dynamics simulations of laser ablation of polymers

open_access
Open Access
Author:
Conforti, Patrick F
Title:
Molecular dynamics simulations of laser ablation of polymers
Graduate Program:
Chemistry
Keywords:
molecular dynamics
laser ablation
polymethyl methacrylate
photochemistry
File:
Download pconforti_thesis.pdf
Committee Members:
Barbara Jane Garrison, Committee Chair/Co-Chair
Mark Maroncelli, Committee Member
Albert Welford Castleman Jr., Committee Member
Vincent Henry Crespi, Committee Member

10. A journey across time scales: accelerated atomistic simulation of surface growth

open_access
Open Access
Author:
Miron, Radu Alexandru
Title:
A journey across time scales: accelerated atomistic simulation of surface growth
Graduate Program:
Physics
Keywords:
molecular dynamics
simulation
accelerated
surface
growth
heteroepitaxy
small barrier
parallel
File:
Download althesis.pdf
Committee Members:
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Vincent Henry Crespi, Committee Member
Janna Kay Maranas, Committee Member
Jayant Banavar, Committee Member