Wednesday, March 15, 2006
11:15AM - 11:51AM
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P10.00001: First Principles Dynamics Beyond the Born-Oppenheimer Approximation
Invited Speaker:
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Wednesday, March 15, 2006
11:51AM - 12:03PM
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P10.00002: First principles studies of CO adsorption and oxidation on the Cu$_{2}$O(100) surface
Sergey Stolbov, Duy Le, Talat S. Rahman
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Wednesday, March 15, 2006
12:03PM - 12:15PM
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P10.00003: Electronic structure and bonding properties of K and K $^{+}$ on graphite under external electric field
Alejandro Tapia, Romeo de Coss, Gabriel Canto
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Wednesday, March 15, 2006
12:15PM - 12:27PM
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P10.00004: Carbon-based nanostructured materials for enhanced H$_{2}$ production
M.K. Kostov, E.E. Santiso, A.M. George, K.E. Gubbins, M.B. Nardelli
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Wednesday, March 15, 2006
12:27PM - 12:39PM
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P10.00005: Quantum dynamics with wavepackets and density matrices: A novel computational tool with applications to biological enzymes.
Srinivasan Iyengar
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Wednesday, March 15, 2006
12:39PM - 12:51PM
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P10.00006: First-Principles pH Theory
Yong-Hyun Kim, S. B. Zhang
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Wednesday, March 15, 2006
12:51PM - 1:03PM
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P10.00007: Efficiency and accuracy in transition-metal chemistry: a self-consistent GGA+U approach
Heather Kulik, Matteo Cococcioni, Nicola Marzari
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Wednesday, March 15, 2006
1:03PM - 1:15PM
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P10.00008: First principles calculation of the x-ray absorption spectra of ice and liquid water
David Prendergast, Giulia Galli
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Wednesday, March 15, 2006
1:15PM - 1:27PM
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P10.00009: Exploiting unitary invariance in ab initio molecular dynamics: Applications to spectral decomposition and surface reactions
Mark Tuckerman
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Wednesday, March 15, 2006
1:27PM - 1:39PM
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P10.00010: Engineering protein structure and function with computational protein design
Jeffery Saven
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Wednesday, March 15, 2006
1:39PM - 1:51PM
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P10.00011: First-Principles Calculations of van't Hoff Plots for Novel Hydrogen-Storage Materials
Nikolai Zarkevich, D.D. Johnson
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Wednesday, March 15, 2006
1:51PM - 2:03PM
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P10.00012: Application of Generalized Sturmians to the Bound States of Two-Electron Atoms and Molecules
Eddie Red, Albert Wynn III, Charles Weatherford
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Wednesday, March 15, 2006
2:03PM - 2:15PM
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P10.00013: Characterizing the potential energy landscape by its geodesic paths
Chengju Wang, Richard M. Stratt
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