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Author:

Evangelisti, Benjamin

Title:

Development of an e-ReaxFF Potential for Silver Metal

Graduate Program:

Chemistry (PHD)

Keywords:

e-Reaxff
ReaxFF
Reactive Force Field
Empirical Force Field
Silver Metal
Molecular Dynamics
Polyvinylidene Fluoride
PVDF

File:

Download Benjamin_Evangelisti_PhD_thesis_3-23-23.pdf

Committee Members:

William Noid, Co-Chair of Committee
Gerald Knizia, Major Field Member
Lasse Jensen, Major Field Member
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit & Field Member
Adri van Duin, Co-Chair & Dissertation Advisor

Author:

Schulze, Jessica

Title:

Investigation of organic materials in electrolyte solutions using reactive molecular dynamics with applications in hydrogels, cryo-EM, and planetary science

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
MD
poly(vinyl alcohol)
Enceladus
cryo-EM
mechanical properties
water-electrolyte
computations
chemistry

File:

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Committee Members:

C Okafor, Major Field Member
Susan Sinnott, Major & Minor Field Member
Susan Hafenstein, Outside Unit & Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair

Author:

Penrod, Katheryn Anne

Title:

Developing eReaxFF Force Fields for Peroxide and Radical Chemistry in the Contexts of Polymer Dielectric Breakdown and Oxidative Damage Induced by Reactive Oxygen Species

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
eReaxFF
MD
polymer
dielectric
power cable
ROS
DNA
oxidation
redox
radical
peroxide
chemistry
simulation

File:

Download KAP_Dissertation_Final.pdf

Committee Members:

Benjamin Lear, Major Field Member
Gerald Knizia, Co-Chair & Dissertation Advisor
Edward O'Brien, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit, Field & Minor Member