Search

Author:

Raju, Muralikrishna

Title:

Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces

Graduate Program:

Physics

Keywords:

Computational Chemistry
ReaxFF Reactive Force Fields
Fluid/Solid Interfaces
Titania-Water Interactions
Li/C ReaxFF

File:

Download Muralikrishna_Raju_Dissertation.pdf

Committee Members:

Kristen Ann Fichthorn, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Milton Walter Cole, Committee Member
James David Kubicki, Committee Member

Author:

Mubin, Shafat A

Title:

Theory of Thermodynamics and Kinetics of Benzene Adsorption on Ag(111)

Graduate Program:

Physics

Keywords:

Benzene
Monolayer
Desorption
Accelerated MD
Bond-boost Method
Force-field
Order-disorder
Ag(111)
TPD
Substrate-mediated Interaction
Molecular Dynamics
Surface Defects

File:

Download Mubin-Dissertation_13Dec16.pdf

Committee Members:

Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Jorge Osvaldo Sofo, Committee Member
Adrianus C Van Duin, Outside Member

Author:

Wang, Tao

Title:

THEORY OF NANOTHREADS: ENUMERATION, STRUCTURE IDENTIFICATION, AND PROPERTIES

Graduate Program:

Physics

Keywords:

Nanothreads
Density Functional Theory
Enumeration
Structure Identification
Solid State NMR

File:

Download Dissertation_TaoWang.pdf

Committee Members:

Vincent H.Crespi, Dissertation Advisor/Co-Advisor
Vincent Henry Crespi, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
John V Badding, Committee Member
Adrianus C Van Duin, Outside Member