Focus Session: Frontiers in Computational Chemical Physics IV

Presentations

• First Principles Dynamics Beyond the Born-Oppenheimer Approximation

  COFFEE_KLATCH · Invited

  March 15, 2006, 11:15 AM – March 15, 2006, 11:51 AM

  Authors

  • Todd Martinez

    • UIUC

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• First principles studies of CO adsorption and oxidation on the Cu$_{2}$O(100) surface

  ORAL

  March 15, 2006, 11:51 AM – March 15, 2006, 12:03 PM

  Authors

  • Sergey Stolbov

  • Duy Le

  • Talat S. Rahman

    • Kansas State University
    • Physics Department, Kansas State University
    • Department of Physics, Kansas State University, Manhattan, KS 66506
    • Physics Department Kansas State University
    • Department of Physics, Kansas State University, Manhattan, USA

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• Electronic structure and bonding properties of K and K $^{+}$ on graphite under external electric field

  ORAL

  March 15, 2006, 12:03 PM – March 15, 2006, 12:15 PM

  Authors

  • Alejandro Tapia

  • Romeo de Coss

    • Department of Applied Physics, CINVESTAV-Merida, Mexico.

  • Gabriel Canto

    • CCMC-UNAM, Ensenada, Mexico.

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• Carbon-based nanostructured materials for enhanced H$_{2}$ production

  ORAL

  March 15, 2006, 12:15 PM – March 15, 2006, 12:27 PM

  Authors

  • M.K. Kostov

  • E.E. Santiso

  • A.M. George

  • K.E. Gubbins

  • M.B. Nardelli

    • North Carolina State University

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• Quantum dynamics with wavepackets and density matrices: A novel computational tool with applications to biological enzymes.

  ORAL

  March 15, 2006, 12:27 PM – March 15, 2006, 12:39 PM

  Authors

  • Srinivasan Iyengar

    • Indiana University

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• First-Principles pH Theory

  ORAL

  March 15, 2006, 12:39 PM – March 15, 2006, 12:51 PM

  Authors

  • Yong-Hyun Kim

  • Shengbai Zhang

    • National Renewable Energy Laboratory

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• Efficiency and accuracy in transition-metal chemistry: a self-consistent GGA+U approach

  ORAL

  March 15, 2006, 12:51 PM – March 15, 2006, 1:03 PM

  Authors

  • Heather Kulik

  • M. Cococcioni

    • Department of Materials Science and Engineerig, MIT
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Nicola Marzari

    • Department of Materials Science and Engineering, MIT, Cambridge, MA, USA
    • DMSE, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering and Institute for Soldier Nanotechnologies, MIT
    • MIT

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• First principles calculation of the x-ray absorption spectra of ice and liquid water

  ORAL

  March 15, 2006, 1:03 PM – March 15, 2006, 1:15 PM

  Authors

  • David Prendergast

    • Lawrence Livermore National Laboratory

  • Giulia Galli

    • Lawrence Livermore National Laboratory

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• Exploiting unitary invariance in ab initio molecular dynamics: Applications to spectral decomposition and surface reactions

  ORAL

  March 15, 2006, 1:15 PM – March 15, 2006, 1:27 PM

  Authors

  • Mark Tuckerman

    • New York University

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• Engineering protein structure and function with computational protein design

  ORAL

  March 15, 2006, 1:27 PM – March 15, 2006, 1:39 PM

  Authors

  • Jeffery Saven

    • University of Pennsylvania

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• First-Principles Calculations of van't Hoff Plots for Novel Hydrogen-Storage Materials

  ORAL

  March 15, 2006, 1:39 PM – March 15, 2006, 1:51 PM

  Authors

  • Nikolai Zarkevich

  • Duane Johnson

    • Department of Materials Science and Engineering, and Materials Computation Center, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, UIUC
    • Materials Science and Engineering, University of Ilinois Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign.
    • Department of Materials Science and Engineering

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• Application of Generalized Sturmians to the Bound States of Two-Electron Atoms and Molecules

  ORAL

  March 15, 2006, 1:51 PM – March 15, 2006, 2:03 PM

  Authors

  • Eddie Red

  • Albert Wynn III

  • Charles Weatherford

    • Florida A\&M University

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• Characterizing the potential energy landscape by its geodesic paths

  ORAL

  March 15, 2006, 2:03 PM – March 15, 2006, 2:15 PM

  Authors

  • Chengju Wang

  • Richard M. Stratt

    • Department of Chemistry, Brown University, Providence, RI 02912

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