Friday April 7, 2006

Talk # Time Duration Speaker Title
Registration 08:00 50 Shirley Wu BI Patio or NE porch, Coffee
Session C: Catalysis and Fuel Cells
Chairs: Weiqiao Deng
8:50 10 Introduction
C1 09:00 30 Boris Merinov Overview of Fuel Cell Projects in the MSC (PEMFC, SAFC, SOFC)
C2 09:30 18 Seung Soon Jang New Molecular Architecture of Water-Soluble Dendrimer-grafted Polymer for PEMFC
C3 09:48 3 Sang Soo Han Li-Pillared Graphite and Metal Organic Framework as Hydrogen Storage Media
C4 09:51 30 Jonas Oxgaard Overview of Methane Activation and other Catalysis Research at the MSC
C5 10:21 18 Jason M. Gonzales Quantum mechanical rapid prototyping of rhenium catalyst for methane activation
C6 10:39 18 John Keith The Mechanism of the Tsuji-Allylation Reaction
C6b 10:57 18 Markus J. Buehler Multi-Paradigm Modeling Of Dynamical Crack Propagation in Silicon using the ReaxFF Reactive Force Field
Break 11:15 20 BI Patio
C7 11:35 3 Jason Keith O2 insertion into Palladium Hydride Organometallics
C8 11:38 3 Julius Su Choosing between reactivity modes of IBX, a hypervalent iodine oxidant
C9 11:41 3 Robert J. Nielsen Designing Ligands for the Palladium-Catalyzed Oxidative Kinetic Resolution of Chiral Alcohols
C10 11:44 3 John Keith Inaccessibility of BHE in the Wacker Reaction
C11 11:47 18 William Goddard Overview of Mechanisms for Selective Oxidation and Ammoxidation
C12 12:05 18 Kimberly Chenoweth Selective oxidation on mixed- metal oxides using ReaxFF
C13 12:23 3 Sanja Pudar A DFT Study of Mechanism of Selective Oxidation of Propene on Bismuth Molybdate Catalyst
C14 12:26 3 Mu-Jeng Cheng QM calculations toward understanding catalysis on Vanadium oxide sites
C15 12:29 3 Chinghang Tong Secondary Organic Aerosol Formation by Heterogeneous Reactions of Aldehydes and Ketones: A Quantum Mechanical Study
C16 12:32 18 Yongchun Tang (PEER) Ionic Liquids for Gas to Liquid Conversion
C17 12:50 18 Yongchun Tang (PEER) Biodesel and Biomass conversion
Lunch 13:08 60 Poster Preview BI Patio
Session D: Nanotechnology and Quantum Development
Chairs: Adri van Duin, Boris Merinov
D1 14:08 30 Wei-Qiao Deng Design of active nanostructured materials
D2 14:38 3 Wei-Qiao Deng Rational design of nanostructure for TE materials
D3 14:41 18 Yuki Matsuda Contact Resistance Properties of Metal-Nanotube Interfaces
D4 14:59 3 Yuki Matsuda Structural and Electronic Properties of Hydrogen Terminated Silicon Nanowires (QM and Tight-binding studies)
D5 15:02 3 Si-Ping Han Raman spectra of carbon nanotubes: single and double wall
D6 15:05 3 Gain In Lee (KAIST) Fullerenes-based multifunctional I-V characteristics using the green functional approach
D7 15:08 18 Santiago Solares Theoretical Investigation of the Energetics, Structure and Coverage of Alkylated and Methoxylated Silicon (111) Surfaces
D8 15:26 3 Hatem Helal Low Energy Electron Enhanced Etching: Simulating Processes Involving Highly Excited and Unstable Systems
Break 15:29 20 BI Patio
D9 15:49 18 Mamadou Diallo Dendrimer Nanotechnology Research at the MSC: Oveview of Recent Advances
D10 16:07 3 John Howard (Caltech UG) Aqua Nanotechnologies: Cleaning the World's Water
D11 16:10 18 Mario Blanco Quantum Mechanical Solutions to Systems Powering in Space
D12 16:28 18 Abhijit Shevade Quantum Mechanical Solutions to Environmental Monitoring in Space
D13 16:46 18 Dan Fisher Investigating pairwise electronic interactions with quantum Monte Carlo
D14 17:04 3 Amos Anderson Quantum Monte Carlo on Graphics Processing Units
D15 17:07 18 Julius Su Toward Quantum Monte Carlo Derived Pair Functionals
D16 17:25 3 Min Seong Kim (KAIST) Grid-based multiscale DFT
17:28 William Goddard Wrap-up