Theoretical Methods and Applications

Presentations

• Polarization model revisited

  ORAL

  March 13, 2008, 1:30 PM – March 13, 2008, 1:42 PM

  Authors

  • Michael Galperin

    • Los Alamos National Laboratory

  • Abraham Nitzan

    • Tel Aviv University

  • Mark A. Ratner

    • Northwestern University

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• A theoretical investigation of the porphyrin-gold junction: applications to molecular wires.

  ORAL

  March 13, 2008, 1:42 PM – March 13, 2008, 1:54 PM

  Authors

  • Matt McKenzie

    • Louisiana State University

  • Zorabel LeJeune

    • Louisiana State University

  • Jayne Garno

    • Louisiana State University

  • Bin Chen

    • Louisiana State University

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• Ion-Ion Interactions in Simple Metallic Systems: Beyond Linear Response

  ORAL

  March 13, 2008, 1:54 PM – March 13, 2008, 2:06 PM

  Authors

  • James Porter

    • Dept. of Physics and Astronomy, Colby College

  • Neil W. Ashcroft

    • Laboratory of Atomic and Solid State Physics, Cornell University
    • Cornell University

  • Geoffrey Chester

    • Laboratory of Atomic and Solid State Physics, Cornell University

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• Algorithm for extraction of quantum oscillation orbits from band structure data

  ORAL

  March 13, 2008, 2:06 PM – March 13, 2008, 2:18 PM

  Authors

  • Patrick Rourke

    • University of Toronto

  • Stephen Julian

    • University of Toronto

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• Development of the relativistic tight-binding model for Platinum

  ORAL

  March 13, 2008, 2:18 PM – March 13, 2008, 2:30 PM

  Authors

  • Alexander Tchernatinsky

    • University of Minnesota

  • J. Woods Halley

    • University of Minnesota

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• Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

  ORAL

  March 13, 2008, 2:30 PM – March 13, 2008, 2:42 PM

  Authors

  • Liping Lu

    • NC State U, Raleigh
    • NC State U., Raleigh

  • V. Ranjan

    • NC State U, Raleigh
    • NC State U., Raleigh

  • Wenchang Lu

    • NC State U, Raleigh and ORNL, TN
    • Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, NC 27695-7518

  • Jerry Bernholc

    • NC State U, Raleigh and ORNL, TN
    • NC State U., Raleigh and ORNL, TN
    • NC State University
    • Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, NC 27695-7518

  • M. Buongiorno Nardelli

    • NC State U, Raleigh and ORNL, TN
    • NC State University
    • North Carolina State Sniversity
    • North Carolina State University
    • NC State U., Raleigh and ORNL, TN

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• Issues related to Convergence Properties of First Principles Full Potential Multiple Scattering Electronic Structure Calculations

  ORAL

  March 13, 2008, 2:42 PM – March 13, 2008, 2:54 PM

  Authors

  • Aurelian Rusanu

    • Oak Ridge National Laboratory

  • G. Malcolm Stocks

    • Oak Ridge National Laboratory

  • Markus Eisenbach

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, Oak Ridge, TN

  • Don M. Nicholson

    • Computer Science and Mathematics Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • Yang Wang

    • Pittsburgh Supercomputer Center
    • Pittsburgh Supercomputing Center, Carnegie Mellon University

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• First-principles investigation of electronic band gap in multiwalled carbon nanotube: Role of mechanical deformations

  ORAL

  March 13, 2008, 2:54 PM – March 13, 2008, 3:06 PM

  Authors

  • Pavan K. Valavala

    • Department of Physics and Mechanical Engineering-Engineering Mechanics, Michigan Technological University

  • Gregory M. Odegard

    • Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University

  • Ranjit Pati

    • Department of Physics, Michigan Technological University, Houghton, MI 49931

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• Atomic-scale Analysis of the Interactions Between Atomic Hydrogen and Multi-walled Carbon Nanotubes

  ORAL

  March 13, 2008, 3:06 PM – March 13, 2008, 3:18 PM

  Authors

  • Andre R. Muniz

    • University of Massachusetts at Amherst

  • Tejinder Singh

    • University of Massachusetts at Amherst
    • University of Massachusetts, Amherst

  • Dimitrios Maroudas

    • University of Massachusetts at Amherst
    • University of Massachusetts, Amherst
    • University of Massachusetts Amherst

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• Electronic Property Control of Single-Walled Carbon Nanotubes by Functionalization

  ORAL

  March 13, 2008, 3:18 PM – March 13, 2008, 3:30 PM

  Authors

  • Chiayun Wu

    • Univ of Mass - Lowell

  • Young-Kyun Kwon

    • Univ of Mass - Lowell
    • University of Massachusetts Lowell
    • Nanomanufacturing Center of Excellence and Center for High-rate Nanomanufacturing, University of Massachusetts, Lowell

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• Design of Janus Nanoparticles with Atomic Precision

  ORAL

  March 13, 2008, 3:30 PM – March 13, 2008, 3:42 PM

  Authors

  • Qiang Sun

    • Peking University

  • Qian Wang

    • Virginia Commonwealth University

  • Puru Jena

    • Virginia Commonwealth University

  • Yoshiyuki Kawazoe

    • Tohoku University
    • Institute for Materialas Research, Tohoku University

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• Uniaxial compression of group-IV nanoparticles from ab-initio molecular dynamics simulations

  ORAL

  March 13, 2008, 3:42 PM – March 13, 2008, 3:54 PM

  Authors

  • Prasanjit Samal

    • Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455 - 0132, U.S.A.

  • Matteo Cococcioni

    • Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455 - 0132, U.S.A.
    • Chemical Engineering and Materials Science Department, University of Minnesota, Minneapolis, MN 55455, USA

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• Explaining the electroluminescence of single molecules

  ORAL

  March 13, 2008, 3:54 PM – March 13, 2008, 4:06 PM

  Authors

  • John Buker

    • Simon Fraser University

  • George Kirczenow

    • Simon Fraser University

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• Toward quantitative acoustic molecular gas sensing

  ORAL

  March 13, 2008, 4:06 PM – March 13, 2008, 4:18 PM

  Authors

  • Andi Petculescu

    • University of Louisiana at Lafayette

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• A delta-function model for three-dimensional axisymmetric crystals

  ORAL

  March 13, 2008, 4:18 PM – March 13, 2008, 4:30 PM

  Authors

  • Ping Du

  • Harris Wong

    • Louisiana State University

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