Session Index

Session W9: Theoretical Methods and Applications

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Abstracts
Sponsoring Units: DCMP
Chair: Alexander Tchernatinsky, University of Minnesota
Room: Morial Convention Center RO7


Thursday, March 13, 2008
2:30PM - 2:42PM

 W9.00001: Polarization model revisited
Michael Galperin , Abraham Nitzan , Mark A. Ratner

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Thursday, March 13, 2008
2:42PM - 2:54PM

 W9.00002: A theoretical investigation of the porphyrin-gold junction: applications to molecular wires.
Matt McKenzie , Zorabel LeJeune , Jayne Garno , Bin Chen

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Thursday, March 13, 2008
2:54PM - 3:06PM

 W9.00003: Ion-Ion Interactions in Simple Metallic Systems: Beyond Linear Response
James Porter , Neil Ashcroft , Geoffrey Chester

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Thursday, March 13, 2008
3:06PM - 3:18PM

 W9.00004: Algorithm for extraction of quantum oscillation orbits from band structure data
Patrick Rourke , Stephen Julian

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Thursday, March 13, 2008
3:18PM - 3:30PM

 W9.00005: Development of the relativistic tight-binding model for Platinum
Alexander Tchernatinsky , J. Woods Halley

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Thursday, March 13, 2008
3:30PM - 3:42PM

 W9.00006: Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations
Liping Yu , V. Ranjan , W. Lu , J. Bernholc , M. Buongiorno Nardelli

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Thursday, March 13, 2008
3:42PM - 3:54PM

 W9.00007: Issues related to Convergence Properties of First Principles Full Potential Multiple Scattering Electronic Structure Calculations
Aurelian Rusanu , G. Malcolm Stocks , Markus Eisenbach , Don M. Nicholson , Yang Wang

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Thursday, March 13, 2008
3:54PM - 4:06PM

 W9.00008: First-principles investigation of electronic band gap in multiwalled carbon nanotube: Role of mechanical deformations
Pavan K. Valavala , Gregory M. Odegard , Ranjit Pati

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Thursday, March 13, 2008
4:06PM - 4:18PM

 W9.00009: Atomic-scale Analysis of the Interactions Between Atomic Hydrogen and Multi-walled Carbon Nanotubes
Andre R. Muniz , Tejinder Singh , Dimitrios Maroudas

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Thursday, March 13, 2008
4:18PM - 4:30PM

 W9.00010: Electronic Property Control of Single-Walled Carbon Nanotubes by Functionalization
Chiayun Wu , Young-Kyun Kwon

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Thursday, March 13, 2008
4:30PM - 4:42PM

 W9.00011: Design of Janus Nanoparticles with Atomic Precision
Qiang Sun , Qian Wang , Puru Jena , Yoshi Kawazoe

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Thursday, March 13, 2008
4:42PM - 4:54PM

 W9.00012: Uniaxial compression of group-IV nanoparticles from ab-initio molecular dynamics simulations
Prasanjit Samal , Matteo Cococcioni

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Thursday, March 13, 2008
4:54PM - 5:06PM

 W9.00013: Explaining the electroluminescence of single molecules
John Buker , George Kirczenow

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Thursday, March 13, 2008
5:06PM - 5:18PM

 W9.00014: Toward quantitative acoustic molecular gas sensing
Andi Petculescu

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Thursday, March 13, 2008
5:18PM - 5:30PM

 W9.00015: A delta-function model for three-dimensional axisymmetric crystals
Ping Du , Harris Wong

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