Focus Session: Computational Design of New Materials -- Energy

Presentations

• First principles studies of stability and reactivity of electro-catalysts for low-temperature fuel cells

  COFFEE_KLATCH · Invited

  March 17, 2010, 2:30 PM – March 17, 2010, 3:06 PM

  Authors

  • Sergey Stolbov

    • University of Central Florida

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• Modifying carbon support for improving the stability of metal catalyst in fuel cell applications

  ORAL

  March 17, 2010, 3:06 PM – March 17, 2010, 3:18 PM

  Authors

  • Cecile Malardier-Jugroot

    • Royal Military College of Canada

  • Michael N. Groves

    • Royal Military College of Canada

  • Anita S.W. Chan

    • Royal Military College of Canada

  • Manish Jugroot

    • Royal Military College of Canada

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• Identification of Descriptors for Oxygen Reduction Reaction on Solid Oxide Fuel Cell Cathodes

  ORAL

  March 17, 2010, 3:18 PM – March 17, 2010, 3:30 PM

  Authors

  • Dane Morgan

    • University of Wisconsin-Madison, USA
    • University of Wisconsin

  • Yueh-Lin Lee

    • University of Wisconsin-Madison, USA

  • Jesper Kleis

    • Technical University of Denmark, Denmark

  • Jan Rossmeisl

    • Technical University of Denmark, Denmark

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• Exploration of the electronic structure properties of new tetrahedral oxides: zincites

  ORAL

  March 17, 2010, 3:30 PM – March 17, 2010, 3:42 PM

  Authors

  • Giancarlo Trimarchi

    • Northwestern U.

  • A.J. Freeman

    • Northwestern University
    • Northwestern U.

  • Linhui Ye

    • Peking University

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• First Principles Design of Functional Materials for Energy Applications

  COFFEE_KLATCH · Invited

  March 17, 2010, 3:42 PM – March 17, 2010, 4:18 PM

  Authors

  • Su-Huai Wei

    • National Renewable Energy Laboratory

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• Strategies for optimal design for electrostatic energy storage in quantum multiwell heterostructures

  ORAL

  March 17, 2010, 4:18 PM – March 17, 2010, 4:30 PM

  Authors

  • Ilya Grigorenko

    • Pennsylvania State University

  • Herschel Rabitz

    • Princeton University

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• Ab-Initio Physics of Electrochemistry

  ORAL

  March 17, 2010, 4:30 PM – March 17, 2010, 4:42 PM

  Authors

  • Kendra Letchworth Weaver

    • Cornell University

  • T. A. Arias

    • Cornell University

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• Density Functional Theory (DFT) study of Li adsorption on the CNT-C60 hybrid system

  ORAL

  March 17, 2010, 4:42 PM – March 17, 2010, 4:54 PM

  Authors

  • Wonsang Koh

    • Georgia Institute of Technology

  • Ji Il Choi

    • Georgia Institute of Technology

  • Seung Soon Jang

    • Georgia Institute of Technology

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• Giant Magnetostriction of Fe-based alloys with an addition of 5d (Ir and Pt) element

  ORAL

  March 17, 2010, 4:54 PM – March 17, 2010, 5:06 PM

  Authors

  • Yanning Zhang

    • University of California, Irvine

  • Ruqian Wu

    • University of California, Irvine

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• Calculating Magnetoelectric Susceptibilities from First Principles with an Applied Magnetic Field

  ORAL

  March 17, 2010, 5:06 PM – March 17, 2010, 5:18 PM

  Authors

  • Kris Delaney

    • Materials Research Laboratory, UC Santa Barbara

  • Nicola Spaldin

    • Materials Department, UC Santa Barbara
    • UC Santa Barbara
    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara, CA 93106-5050, USA
    • University of California Santa Barbara (USA)

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• A highly parallel KKR method and its applications in the study of magnetic defects of Fe-based alloys

  ORAL

  March 17, 2010, 5:18 PM – March 17, 2010, 5:30 PM

  Authors

  • Aurelian Rusanu

    • Oak Ridge National Laboratory
    • ORNL

  • Yang Wang

    • Pittsburgh Supercomputing Center, Carnegie Mellon University

  • G.M. Stocks

    • ORNL
    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, ORNL, Oak Ridge, TN
    • Materials Science and Technology Division, ORNL, Oak Ridge, TN 37831

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