2009 Annual Meeting

Session: First-Principles Simulation of Condensed Phases: Surfaces

Chair

Lev D. Gelb, Washington University in St. Louis

Co-Chair

Presentations

03:15 PM

(456a) Surface Atomic Distribution and Water/Atomic Oxygen Adsorption On Pt-Co Alloys
Pussana Hirunsit

03:40 PM

(456b) Chemical Erosion of Silica Nitride Ceramics
Jan Andzelm, Jennifer Synowczynski, Jeffrey Swab

04:05 PM

(456c) Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania
Niall English, Run Long

04:30 PM

(456d) Study of Cobalt Surface and Crystal Defect Behavior Using a Reactive Force Field (ReaxFF)
Matthew R. LaBrosse, Karl Johnson, Adri C.T. van Duin

04:55 PM

(456e) First-Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, Dimitrios Maroudas, T. J. Mountziaris

05:20 PM

(456f) The Configurational Correlation: Relating Ab Initio Energies of Surface Oxides Across Transition Metal Surfaces
Spencer D. Miller, John R. Kitchin