| Talk # | Time | Duration | Speaker | Title |
|---|
| Registration | 08:00 | 20 | Shirley Wu, Yvonne Goddard, Trish Callaghan - BI Patio or NE porch, Coffee |
| Session: Catalysis and Fuel Cells |
| Chairs: Andres Jaramillo-Botero and Mario Blanco |
| | 08:20 | 10 | Emily Abbott | Introduction to Caltech Corporate Associates (co-sponsor of MSC2007) |
| G1 | 08:30 | 25 | Jonas Oxgaard | Overview of Catalysis Research at the MSC |
| G2 | 08:55 | 15 | Jason Gonzales | Paradigms for Metal-Carbon Functionalization |
| G3 | 09:10 | 15 | Robert Nielsen | Assessing Potential Energy Surfaces for M-CH3 Functionalization |
| G4 | 09:25 | 15 | Zhitao Xu | The influence of ionic liquid solutions on the C-H activation in CH4 catalyzed by PtCl2 |
| G5 | 09:40 | 15 | John Keith | Unraveling the Wacker Process Mechanism |
| G6 | 09:55 | 3 | John Keith | Computational Determination of the Inner-Sphere Enantioselective Tsuji-Allylation Reaction |
| G7 | 09:58 | 3 | Jason Keith | Pd mediated activation of molecular oxygen |
| G8 | 10:01 | 15 | Julius Su | Origin of reactivity in the hypervalent reagent o-iodoxybenzoic acid |
| Break | 10:16 | 20 | | BI Patio |
| H1 | 10:36 | 25 | Boris Merinov | Overview of Fuel Cell Research in Materials and Process Simulation Center |
| H2 | 11:01 | 15 | Yao Sha | Oxygen Reduction Reactions on Non-Platinum Fuel Cell Cathodes |
| H3 | 11:16 | 15 | Ted Yu | Oxygen Reduction Reaction on Pt Alloy Fuel Cell Cathodes |
| H4 | 11:31 | 15 | Seung Soon Jang | Acid Functionalized Zeolite (AFZ) for Proton Exchange Membranes Fuel Cell |
| H5 | 11:46 | 15 | Sang Soo Han | Hydrogen Storage in Metal Organic Frameworks |
| H6 | 12:01 | 3 | Mario Blanco | Quantum Mechanical Modeling of Dual-Ion Intercalating Batteries |
| C5 | 12:04 | 3 | Daniel Fisher | Quantum Monte Carlo study of nitromethane |
| Lunch | 12:07 | 98 | Poster Preview | BI Patio |
| Session: Nano and Surface |
| Chairs: Jonas Oxgaard and Mamadou Diallo |
| I1 | 13:45 | 15 | Yuki Matsuda | Electronic Properties of Carbon Nanotubes and Si Nanowires from Ab-initio Calculation |
| I2 | 14:00 | 3 | Yuki Matsuda | Improving Electrical Conductivity at the Nanotube-Cu Electrodes Interface using Molecular Anchors |
| I3 | 14:03 | 3 | Sinchul Yeom | Studies of Ruthenium as a catalyst for Carbon Nanotube (CNT) growth |
| I4 | 14:06 | 3 | Si-Ping Han | Raman radial breathing modes of double wall carbon nanotubes |
| I5 | 14:09 | 3 | Robert Nielsen | Modeling thermoelectrics (Bi2Te3 and Si nanowires) |
| I6 | 14:12 | 15 | Jamil Tahir-Kheli | Phonon Drag Thermopower in Si-nanowires |
| I7 | 14:27 | 3 | Hyungjun Kim | Free Energy Barrier of Molecular Switches for Flash Memory Devices |
| I8 | 14:30 | 3 | Hyungjun Kim | Negative Differential Resistance at SAM of Oligo (Phenylene Ethynylene) On Au (111) Surface |
| I9 | 14:33 | 15 | Si-Ping Han | Self assembly of carbon nanotube devices using self assembled DNA scaffolds |
| I11 | 14:48 | 15 | Julius Su | Simulation of large-scale excited electron dynamics using the electron force field (eFF) |
| I12 | 15:03 | 15 | Jamil Tahir-Kheli | Chiral Plaquette Polarons a new paradigm for Cuprate Superconductivity |
| I13 | 15:18 | 15 | Youyong Li | Encapsulation of Guests in PEGylated Dendrimers in Water |
| A21 | 15:33 | 15 | Tod Pascal | Mechanism of DNA repair by MUG: A QM/MD study |
| A22 | 15:48 | 3 | Tod Pascal | Folding dynamics of a DNA three-way junction from first principles simulations |
| Break | 15:51 | 20 | | BI Patio |
| J1 | 16:11 | 25 | Adri van Duin | Overview of ReaxFFreactive force field developments and applications |
| J2 | 16:36 | 15 | Kimberly Chenoweth | ReaxFF for Hydrocarbon Oxidation |
| J3 | 16:51 | 3 | Mu-Jeng Cheng | Propane Oxidative Dehydrogenation on V4O10 and reoxidation |
| J4 | 16:54 | 15 | Sanja Pudar | Mechanism of selective ammoxidation of propene over Bismuth Molybdates |
| J5 | 17:09 | 15 | Jonathan Mueller | Hydrocarbon reactions on Nickel 111 |