Focus Session: Frontiers in Computational Chemical Physics I

Presentations

• A Revisit to Soliton Theory

  COFFEE_KLATCH · Invited

  March 14, 2006, 11:15 AM – March 14, 2006, 11:51 AM

  Authors

  • Xi Lin

    • MIT

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• Auxiliary field quantum Monte Carlo with a localized basis--applications to atoms and molecules

  ORAL

  March 14, 2006, 11:51 AM – March 14, 2006, 12:03 PM

  Authors

  • Wissam A. Al-Saidi

    • College of William and Mary

  • Shiwei Zhang

    • College of William and Mary

  • Henry Krakauer

    • College of William and Mary

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• Monte Carlo Studies of Soft Pentagonal Rotors and Polymer Self-Assembly

  ORAL

  March 14, 2006, 12:03 PM – March 14, 2006, 12:15 PM

  Authors

  • Michael Winokur

    • University of Wisconsin

  • Marcus Mueller

    • Georg August Universitaet

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• Particle-Hole Corrections for Accurate DFT-based Charge Transfer Energetics

  ORAL

  March 14, 2006, 12:15 PM – March 14, 2006, 12:27 PM

  Authors

  • Tunna Baruah

    • University of Texas at El Paso
    • University of Texas El Paso

  • M. Pederson

    • Naval Research Laboratory

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• Low Energy Inelastic Helium Atom Scattering from Monolayers

  ORAL

  March 14, 2006, 12:27 PM – March 14, 2006, 12:39 PM

  Authors

  • L.W. Bruch

    • Department of Physics, University of Wisconsin-Madison

  • F.Y. Hansen

    • Department of Chemistry, Technical University of Denmark

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• A time-dependent density functional theory approach for the excited state dynamics of nanostructures and biomolecules

  COFFEE_KLATCH · Invited

  March 14, 2006, 12:39 PM – March 14, 2006, 1:15 PM

  Authors

  • Rubio Angel

    • Universita Pais Vasco
    • Dpto. Fisica de Materiales, Facultad de Quimicas, U. Pais Vasco, San Sebastian and European Theoretical Sepctroscopy Facility (ETSF)

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• Energetic, structural and vibrational properties of carbon monoxide on transition-metal surfaces: a linear-response approach to the energy puzzle

  ORAL

  March 14, 2006, 1:15 PM – March 14, 2006, 1:27 PM

  Authors

  • Ismaila Dabo

    • MIT

  • Andrzej Wieckowsi

    • UIUC

  • 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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• y-induced chaotic Whispering Gallery modes

  ORAL

  March 14, 2006, 1:27 PM – March 14, 2006, 1:39 PM

  Authors

  • Araceli Gongora-Trevino

    • UNAM, Mexico and Northeastern USA

  • Stuart Schaffner

    • Northeastern University

  • Jorge Jose

    • Dept. of Physics, University at Buffalo, State University of New York
    • SUNY at Buffalo

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• A generalization of the charge equilibration method

  ORAL

  March 14, 2006, 1:39 PM – March 14, 2006, 1:51 PM

  Authors

  • Razvan A. Nistor

  • Jeliazko G. Polihronov

  • Martin H. Muser

    • University of Western Ontario
    • Department of Applied Mathematics, The University of Western Ontario, London, Ontario N6A 5B7, Canada

  • Nick J. Mosey

    • Department of Applied Mathematics, University of Western Ontario

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• Atomization energies using analytic density functional theory

  ORAL

  March 14, 2006, 1:51 PM – March 14, 2006, 2:03 PM

  Authors

  • Rajendra Zope

    • George Washington University, Washington DC

  • Brett Dunlap

    • US Naval Research Laboratory, Washington DC

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• Comparison of two simple models for high frequency friction: Exponential vs. Gaussian wings

  ORAL

  March 14, 2006, 2:03 PM – March 14, 2006, 2:15 PM

  Authors

  • Steven Adelman

    • Purdue University

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