Focus Session: Quantum Transport Simulations and Computational Electronics -- Molecular Junctions

Presentations

• Efficient k.p method for first-principles calculation of Seebeck coefficient in quantum transport

  ORAL

  March 24, 2011, 2:30 PM – March 24, 2011, 2:42 PM

  Authors

  • David A. Strubbe

    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Su Ying Quek

    • Molecular Foundry, LBNL

  • Hyoung Joon Choi

    • Department of Physics and IPAP, Yonsei University

  • J.B. Neaton

    • Molecular Foundry, LBNL

  • Steven G. Louie

    • Dept. of Physics, University of California, Berkeley; Molecular Foundry and Materials Sciences Division, LBNL

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• First-Principles Studies of Charge Dynamics in Single-Molecule Junctions at Finite Bias

  ORAL

  March 24, 2011, 2:42 PM – March 24, 2011, 2:54 PM

  Authors

  • Pierre Darancet

    • Molecular Foundry, LBNL

  • Hyoung Joon Choi

    • Department of Physics and IPAP, Yonsei University
    • Physics, Yonsei University

  • Jonathan R. Widawsky

    • Columbia University

  • Scott Berkley

    • Columbia University

  • Latha Venkataraman

    • Columbia University

  • Jeffrey B. Neaton

    • Molecular Foundry, LBNL
    • Molecular Foundry, Lawrence Berkeley National Laboratory

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• Understanding the Role of Direct Au-C Links to Electrodes in Single Molecule Junctions

  ORAL

  March 24, 2011, 2:54 PM – March 24, 2011, 3:06 PM

  Authors

  • Hector Vazquez

  • Jonathan Widawsky

  • Zhang-Ling Cheng

  • Severin Schneebeli

  • Rachid Skouta

  • Ronald Breslow

  • Mark S. Hybertsen

  • Latha Venkataraman

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• Phonon-assisted tunneling in two-level quantum dots or diatomic molecules

  ORAL

  March 24, 2011, 3:06 PM – March 24, 2011, 3:18 PM

  Authors

  • Kevin Ingersent

    • U. Florida

  • Edson Vernek

    • Fed. U. Uberlandia, Brazil
    • Federal University of Uberl\^andia

  • Gisele Iorio

    • Fed. U. Uberlandia, Brazil

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• Quantum current of a molecular photo-switch between two graphene sheets

  ORAL

  March 24, 2011, 3:18 PM – March 24, 2011, 3:30 PM

  Authors

  • G.P. Brivio

    • Universit\`a di Milano-Bicocca, Italy

  • C. Motta

    • Universit\`a di Milano-Bicocca, Italy

  • M.I. Trioni

    • CNR -- National Research Council of Italy, ISTM
    • CNR, ISTM, Milano (Italy)

  • K.L. Sebastian

    • Indian Institute of Science, Bangalore (India)

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• Correlation between Raman scattering and conductance in a molecular junction

  ORAL

  March 24, 2011, 3:30 PM – March 24, 2011, 3:42 PM

  Authors

  • Tae-Ho Park

    • Department of Chemistry and Biochemistry, University of California at San Diego

  • Michael Galperin

    • Department of Chemistry and Biochemistry, University of California at San Diego

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• Towards {\it single-atom-controlled} device

  ORAL

  March 24, 2011, 3:42 PM – March 24, 2011, 3:54 PM

  Authors

  • Subhasish Mandal

    • Dept. of Physics, Michigan Technological University

  • Ranjit Pati

    • Michigan Technological University
    • Dept. of Physics, Michigan Technological University

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• Conformational and Voltage Gating in a Molecular Three Terminal Device

  ORAL

  March 24, 2011, 3:54 PM – March 24, 2011, 4:06 PM

  Authors

  • Saikat Mukhopadhyay

    • Michigan Technological University

  • Ravindra Pandey

    • Michigan Technological University

  • Shashi Karna

    • Army Research Laboratory
    • WMRD ARL
    • Army research Laboratory

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• Charge transport in strongly coupled molecular junctions: `In-phase' and `out of phase' contribution to electron tunneling

  ORAL

  March 24, 2011, 4:06 PM – March 24, 2011, 4:18 PM

  Authors

  • Partha Pratim Pal

  • Ranjit Pati

    • Michigan Technological University
    • Dept. of Physics, Michigan Technological University

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• Negative Differential Resistance at Low Bias: C60-Based Molecular Devices

  ORAL

  March 24, 2011, 4:18 PM – March 24, 2011, 4:30 PM

  Authors

  • Wenchang Lu

    • North Carolina State University, Raleigh, NC
    • North Carolina State University, Raleigh, NC and CSMD, ORNL, TN
    • North Carolina State University, Department of Physics, Center for High Performance Simulation; Oak Ridge National Laboratory

  • Xiaohong Zheng

    • NC State University, Raleigh, NC

  • T.A. Abtew

    • NC State University

  • Vincent Meunier

    • CSMD, ORNL, TN

  • Jerry Bernholc

    • NC State University, Raleigh, nC and CSMD, ORNL, TN

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• Charge injection and transport across metal-C60 and C60-petacene interfaces: A first-principles study

  ORAL

  March 24, 2011, 4:30 PM – March 24, 2011, 4:42 PM

  Authors

  • Yong-Hoon Kim

    • Korea Advanced Institute of Science and Technology

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• Electron correlation enhancement of the diode property of asymmetric molecule

  ORAL

  March 24, 2011, 4:42 PM – March 24, 2011, 4:54 PM

  Authors

  • Yoshihiro Asai

    • National Institute of Advanced Industrial Science and Technology
    • National Institute of Advanced Industrial Science and Technology (AIST)

  • Hisao Nakamura

    • National Institute of Advanced Industrial Science and Technology
    • National Institute of Advanced Industrial Science and Technology (AIST)

  • Joshua Hihath

    • Arizona State University

  • Nongjian Tao

    • Arizona State University

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• First Principles Study and Theoretical Analysis of a Single Molecular Diode by $p-n$ di-block molecules

  ORAL

  March 24, 2011, 4:54 PM – March 24, 2011, 5:06 PM

  Authors

  • Hisao Nakamura

    • National Institute of Advanced Industrial Science and Technology
    • National Institute of Advanced Industrial Science and Technology (AIST)

  • Yoshihiro Asai

    • National Institute of Advanced Industrial Science and Technology
    • National Institute of Advanced Industrial Science and Technology (AIST)

  • Joshua Hihath

    • Arizona State University

  • Nongjian Tao

    • Arizona State University

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• Temperature influence on a molecular switching under electric field: quantum transport ab initio calculation

  ORAL

  March 24, 2011, 5:06 PM – March 24, 2011, 5:18 PM

  Authors

  • Maia Vergniory

    • Donostia International Physics Center

  • Jose Grandino-Roldan

    • University of Jaen

  • Aran Garc\'Ia-Lekue

    • Donostia International Physics Center

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Labortaory
    • Material Sciences Division
    • Lawrence Berkeley National Lab
    • LBNL

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• Vibronic- and mechanical-spin control in spin-1 molecular devices

  ORAL

  March 24, 2011, 5:18 PM – March 24, 2011, 5:30 PM

  Authors

  • David Ruiz-Tijerina

    • Ohio University

  • Pablo Cornaglia

    • Centro Atomico Bariloche and Instituto Balseiro, Argentina

  • Carlos Balseiro

    • Centro Atomico Bariloche and Instituto Balseiro, Argentina

  • Sergio Ulloa

    • Ohio University
    • Ohio University, Athens-OH - USA
    • Department of Physics, and Nanoscale \& Quantum Phenomena Institute, Ohio University, 45701 USA
    • Ohio U.

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