Focus Session: Computational Discovery and Design of New Materials: Semiconductors, Molecular Systems and Interfaces

Presentations

• ReaxFF-based molecular dynamics studies on reactions at complex material surfaces

  COFFEE_KLATCH · Invited

  March 20, 2013, 8:00 AM – March 20, 2013, 8:36 AM

  Authors

  • Adri van Duin

    • Penn State

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• Reliable Modeling of Complex Organic/Metal Interfaces

  ORAL

  March 20, 2013, 8:36 AM – March 20, 2013, 8:48 AM

  Authors

  • Wei Liu

    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Sergey Filimonov

    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Victor G. Ruiz

    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Matthias Scheffler

    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG, Berlin, Germany

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• A High-Throughput Computational Search for New Transparent Conducting Oxides

  ORAL

  March 20, 2013, 8:48 AM – March 20, 2013, 9:00 AM

  Authors

  • Geoffroy Hautier

    • Universite Catholique de Louvain

  • Anna Miglio

    • Universite Catholique de Louvain

  • Gerbrand Ceder

    • Massachusetts Institute of Technology

  • Gian-Marco Rignanese

    • Universite Catholique de Louvain

  • Xavier Gonze

    • Universite Catholique de Louvain

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• Generation and analysis of the largest ab initio database for metal borides

  ORAL

  March 20, 2013, 9:00 AM – March 20, 2013, 9:12 AM

  Authors

  • Abram Van Der Geest

    • Binghamton University - SUNY

  • Aleksey Kolmogorov

    • Binghamton University - SUNY
    • Binghamton University, SUNY
    • Binghamton University-SUNY

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• Mechanistic Design of New Materials and Processes through Multifunctional Atomic-Scale Simulations

  COFFEE_KLATCH · Invited

  March 20, 2013, 9:12 AM – March 20, 2013, 9:48 AM

  Authors

  • Susan Sinnott

    • University of Florida

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• Towards Reliable Predictions of Molecular Materials

  ORAL

  March 20, 2013, 9:48 AM – March 20, 2013, 10:00 AM

  Authors

  • Anthony M. Reilly

    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der MPG, Berlin, Germany

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• Property optimization in isovalent and aliovalent semiconductor alloys based on MnO

  ORAL

  March 20, 2013, 10:00 AM – March 20, 2013, 10:12 AM

  Authors

  • Haowei Peng

    • National Renewable Energy Laboratory

  • Stephan Lany

    • National Renewable Energy Laboratory

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• Abundant defects and defect clusters in kesterite Cu$_2$ZnSnS$_4$ and Cu$_2$ZnSnSe$_4$

  ORAL

  March 20, 2013, 10:12 AM – March 20, 2013, 10:24 AM

  Authors

  • Shiyou Chen

    • East China Normal University, and Lawrence Berkeley National Lab

  • Lin-Wang Wang

    • Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Lawrence Berkeley National Laboratory, Materials Science Division
    • Lawrence Berkeley National Laboratory, Berkeley, CA-94720
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory

  • Aron Walsh

    • University of Bath

  • Xingao Gong

    • Fudan University
    • Departmenf of Physics, Fudan University
    • Fudan Univerisity
    • Key Laboratory of Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Dept of Physics, Fudan University, Shanghai

  • Su-Huai Wei

    • National Renewable Energy Lab
    • National Renewable Energy Laboratory, Golden, Colorado 80401, USA

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• Strain Induced Photoabsorption of CuGa$_{\mathrm{1-x}}$Fe$_{\mathrm{x}}$O$_2$

  ORAL

  March 20, 2013, 10:24 AM – March 20, 2013, 10:36 AM

  Authors

  • M. Kylee Underwood

    • Department of Physics, West Virginia University, WV26506, United States
    • West Virginia University

  • Barry Haycock

    • West Virginia University, Morgantown, WV 26501, United States
    • West Virginia University

  • James Lewis

    • Department of Physics, West Virginia University, WV26506, United States
    • West Virginia University, Morgantown, WV 26501, United States
    • NETL, Pittsburgh / WVU, Morgantown
    • West Virginia University

  • Jonathan Lekse

    • DOE NETL Pittsburgh

  • Christopher Matranga

    • NETL
    • NETL, Pittsburgh
    • DOE NETL Pittsburgh

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• Massive computational search for n-type organic semiconductors

  ORAL

  March 20, 2013, 10:36 AM – March 20, 2013, 10:48 AM

  Authors

  • Andre Leitao Botelho

    • Department of Materials Science and Engineering, Johns Hopkins University

  • Tim Mueller

    • Department of Materials Science and Engineering, Johns Hopkins University

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• Theoretical study of LaOXS \{X=Cu, Ag\} layered oxide sulphides

  ORAL

  March 20, 2013, 10:48 AM – March 20, 2013, 11:00 AM

  Authors

  • Kanber Lam

    • Northwestern University

  • Giancarlo Trimarchi

    • Northwestern U., Evanston, IL
    • Northwestern University

  • Arthur J. Freeman

    • Northwestern University

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