Theoretical Methods and Applications
ORAL · W9 ·
Presentations
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Polarization model revisited
ORAL
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Authors
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Michael Galperin
- Los Alamos National Laboratory
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Abraham Nitzan
- Tel Aviv University
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Mark A. Ratner
- Northwestern University
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A theoretical investigation of the porphyrin-gold junction: applications to molecular wires.
ORAL
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Authors
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Matt McKenzie
- Louisiana State University
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Zorabel LeJeune
- Louisiana State University
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Jayne Garno
- Louisiana State University
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Bin Chen
- Louisiana State University
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Ion-Ion Interactions in Simple Metallic Systems: Beyond Linear Response
ORAL
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Authors
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James Porter
- Dept. of Physics and Astronomy, Colby College
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Neil W. Ashcroft
- Laboratory of Atomic and Solid State Physics, Cornell University
- Cornell University
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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
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Authors
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Patrick Rourke
- University of Toronto
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Stephen Julian
- University of Toronto
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Development of the relativistic tight-binding model for Platinum
ORAL
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Authors
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Alexander Tchernatinsky
- University of Minnesota
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J. Woods Halley
- University of Minnesota
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Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations
ORAL
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Authors
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Liping Lu
- NC State U, Raleigh
- NC State U., Raleigh
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V. Ranjan
- NC State U, Raleigh
- NC State U., Raleigh
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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
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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
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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
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Authors
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Aurelian Rusanu
- Oak Ridge National Laboratory
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G. Malcolm Stocks
- Oak Ridge National Laboratory
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Markus Eisenbach
- Oak Ridge National Laboratory
- Oak Ridge National Laboratory, Oak Ridge, TN
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Don M. Nicholson
- Computer Science and Mathematics Division, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
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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
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Authors
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Pavan K. Valavala
- Department of Physics and Mechanical Engineering-Engineering Mechanics, Michigan Technological University
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Gregory M. Odegard
- Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University
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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
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Authors
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Andre R. Muniz
- University of Massachusetts at Amherst
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Tejinder Singh
- University of Massachusetts at Amherst
- University of Massachusetts, Amherst
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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
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Authors
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Chiayun Wu
- Univ of Mass - Lowell
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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
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Authors
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Qiang Sun
- Peking University
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Qian Wang
- Virginia Commonwealth University
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Puru Jena
- Virginia Commonwealth University
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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
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Authors
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Prasanjit Samal
- Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455 - 0132, U.S.A.
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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
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Authors
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John Buker
- Simon Fraser University
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George Kirczenow
- Simon Fraser University
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Toward quantitative acoustic molecular gas sensing
ORAL
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Authors
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Andi Petculescu
- University of Louisiana at Lafayette
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A delta-function model for three-dimensional axisymmetric crystals
ORAL
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Authors
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Ping Du
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Harris Wong
- Louisiana State University
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