1. DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD FOR HYDROGEN COMBUSTION Open Access Author: Agrawalla, Satyam Title: DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD FOR HYDROGEN COMBUSTION Graduate Program: Mechanical Engineering Keywords: hydrogen combustionReaxFFforce fieldreaction kinetics File: Download Thesis_Masters_Agrawalla_Satyam.pdf Committee Members: Prof Adri Van Duin, Thesis Advisor/Co-AdvisorAdrianus C Van Duin, Thesis Advisor/Co-Advisor
2. Shape-Selective Syntheses of Gold and Copper Nanostructures: Insights from Density-Functional Theory and Molecular Dynamics Open Access Author: Liu, Shih Hsien Title: Shape-Selective Syntheses of Gold and Copper Nanostructures: Insights from Density-Functional Theory and Molecular Dynamics Graduate Program: Chemical Engineering Keywords: hexadecylaminecoppernanostructureforce fieldmolecular dynamicshexadecylaminecoppernanostructuredensity-functional theoryforce fieldmolecular dynamicspolyvinylpyrrolidonegoldreconstruction File: Download Shih-Hsien_Liu_Dissertation.pdf Committee Members: Kristen Ann Fichthorn, Dissertation Advisor/Co-AdvisorKristen Ann Fichthorn, Committee Chair/Co-ChairMichael John Janik, Committee MemberRobert Martin Rioux Jr., Committee MemberRaymond Edward Schaak, Outside Member
