| May 20–22, 2010 |
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| Thursday, May 20 |
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| 2:00–6:00 P.M. | Registration, WTHR Rm. 201 |
| 6:00–9:00 P.M. | Registration, Reception, and Poster Session, WTHR Rm. 201 |
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| Friday, May 21 (Talk Sessions are in WTHR Rm. 104) |
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| 7:00–8:30 A.M. | Breakfast, WTHR Rm. 201 |
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| 8:30–8:40 A.M. | Welcoming Remarks |
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| 8:40–10:00 A.M. | Talk Session 1, Chair: Shannon Lieb, Butler University |
| 8:40–9:30 |
George C. Schatz
Northwestern University
Theories of Metal Nanoparticle Optical Properties, and of Molecules Interacting with Metals: Bottom-Up Meets Top-Down
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| 9:30–9:45 |
Anne B. McCoy
Ohio State University
Origins of IR Intensity in Overtones and Combination Bands in the Spectra of Hydrogen Bonded Systems
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| 9:45–10:00 |
Jianjun Liu
Southern Illinois University
Exploration of Hydrogenation Mechanism in Ti-doped NaAlH4 by TiAl3 Cluster Model
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| 10:00–10:40 A.M. | Coffee break, WTHR Rm. 201 |
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| 10:40A.M.–Noon | Talk Session 2, Chair: Krishnan Ragavachari, Indiana University |
| 10:40–11:30 |
Jack Simons
University of Utah
How do Electrons Fragment Peptides in Electron Transfer Dissociation (ETD) Mass Spectrometry?
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| 11:30–11:45 |
Xiaohu Li
Indiana University
Quantum wavepacket ab initio molecular dynamics: Generalizations using extended Lagrangian treatment of diabatic states coupled
through multi-reference „on-the-fly“ electronic structure
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| 11:45–Noon |
Heather A. Rypkema
University of Louisville
Excited State Influence on Transition Structure Asymmetry
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| Noon–1:40 P.M. | Lunch Break, West Faculty Lounge |
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| 1:40–3:00 P.M. | Talk Session 3, Chair: Lichang Wang, Southern Illinois University |
| 1:40–2:30 |
Igal Szleifer
Northwestern University
Targeted Delivery of Lipid Agents and Nanoparticles to Cancer Cells: How to Combine Chemical Reaction Equilibrium and Physical Interactions for Biological Activity
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| 2:30– 2:45 |
Craig Tainter
University of Wisconsin-Madison
Water Model with Explicit Three-Body Interactions
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| 2:45– 3:00 |
Vikram Jadhao
University of Illinois Urbana-Champaign
Quantum Dynamics via Iterative Monte Carlo
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| 3:00–3:30 P.M. | Coffee break, WTHR Rm. 201 |
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| 3:30–4:45 P.M. | Talk Session 4, Chair: Steve Corcelli, University of Notre Dame |
| 3:30–4:20 |
James L. Skinner
University of Wisconsin-Madison
Vibrational Spectroscopy of Water and Proteins: Theory and Applications
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| 4:20–4:35 |
Yana A. Kholod
Ames Laboratory of US DoE, Iowa State University
Computational Approaches to Study Biomass Conversion
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| 6:00–8:00 P.M. | Dinner, East Faculty Lounge |
| After Dinner talk |
Introduction: Adam Wasserman, Purdue University
Speaker: Eric Heller, Harvard University
The Ins and Outs of Theoretical Chemistry
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| Poster Awards |
Lyudmila V. Slipchenko, Purdue University
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| Saturday, May 22 (Talk Sessions are in WTHR Rm. 104) |
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| 7:00–8:30 A.M. | Breakfast, WTHR Rm. 201 |
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| 8:40–10:00 A.M. | Talk Session 5, Chair: Neil Snider, Northwestern University |
| 8:40–9:30 |
Charles L. Brooks III
University of Michigan
Exploring pH Dependent Processes in Biological Function
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| 9:30–9:45 |
Dmytro Kosenkov
Purdue University
Solvent Effects on the Electronic Transitions in p-Nitroaniline: QM/MM Study
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| 9:45–10:00 |
Carrie S. Miller
University of Notre Dame
Carbon-Deuterium Vibrational Probes of the Protonation State of Histidine in the Gas-Phase and in Aqueous Solution
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| 10:00–10:30 A.M. | Coffee break, WTHR Rm. 201 |
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| 10:30 A.M.–Noon | Talk Session 6, Chair: Daniel Chipman, University of Notre Dame |
| 10:40–11:30 |
Nancy Makri
University of Illinois Urbana-Champaign
Semiclassical and Iterative Path Integral Methods for Calculating Time Correlation Functions
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| 11:30–11:45 |
Mandy Green
Purdue University
Intramolecular Interactions in Oxidized Beta Peptides
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| 11:45–12:30 |
Peter J. Ortoleva
Indiana University
Classical and Quantum Nanosystems: Deductive Multiscaling and SimNanoWorldTM Simulations
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