Focus Session: Materials Discovery with High-throughput Computation

Presentations

• Computational Discovery of Metal-Organic Frameworks for CO$_{2}$ Capture and Energy Storage

  ORAL

  March 2, 2015, 11:15 AM – March 2, 2015, 11:27 AM

  Authors

  • Donald Siegel

    • University of Michigan, Ann Arbor
    • Univ of Michigan - Ann Arbor

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• Computational screening and design of new materials for energy storage and conversion: batteries and thermoelectrics

  ORAL

  March 2, 2015, 11:27 AM – March 2, 2015, 11:39 AM

  Authors

  • Boris Kozinsky

    • Bosch Research, Cambridge MA

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• Discovery of optimal zeolites for challenging separations and chemical conversions through predictive materials modeling

  ORAL

  March 2, 2015, 11:39 AM – March 2, 2015, 11:51 AM

  Authors

  • J. Ilja Siepmann

    • University of Minnesota

  • Peng Bai

    • University of Minnesota

  • Michael Tsapatsis

    • University of Minnesota

  • Chris Knight

    • Argonne National Laboratory

  • Michael W. Deem

    • Rice University
    • Rice Univ

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• Novel tools for accelerated materials discovery in the AFLOWLIB.ORG repository: breakthroughs and challenges in the mapping of the materials genome

  COFFEE_KLATCH · Invited

  March 2, 2015, 11:51 AM – March 2, 2015, 12:27 PM

  Authors

  • Marco Buongiorno Nardelli

    • University of North Texas
    • Univ of North Texas

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• Computational search for rare-earth free hard-magnetic materials

  ORAL

  March 2, 2015, 12:27 PM – March 2, 2015, 12:39 PM

  Authors

  • Jos\'e A. Flores Livas

    • Max Planck Inst Microstructure

  • Sangeeta Sharma

    • Max Planck Inst Microstructure

  • John Kay Dewhurst

    • Max Planck Inst Microstructure

  • Eberhard Gross

    • Max Planck Inst Microstructure

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• Combinatorial Libraries of Transition Metal Oxides Using an Ab Initio High Throughput Approach

  ORAL

  March 2, 2015, 12:39 PM – March 2, 2015, 12:51 PM

  Authors

  • Guo Li

    • Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Laboratory

  • Qimin Yan

    • Lawrence Berkeley Natl Lab

  • Paul Newhouse

    • California Institute of Technology

  • Lan Zhou

    • California Institute of Technology

  • John Gregoire

    • California Institute of Technology

  • Jeffrey Neaton

    • Lawrence Berkeley Natl Lab; UC-Berkeley; Kavli Energy NanoSciences Institute at Berkeley

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• Combinatorial Search of Hydrogen Catalysts Based on Transition Metal Embedded Graphitic Carbons

  ORAL

  March 2, 2015, 12:51 PM – March 2, 2015, 1:03 PM

  Authors

  • Woon Ih Choi

    • Lawrence Livermore National Laboratory

  • Brandon Wood

    • Lawrence Livermore National Laboratory

  • Eric Schwegler

    • Lawrence Livermore National Laboratory

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

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• A Computational Method for Materials Design of New Interfaces

  ORAL

  March 2, 2015, 1:03 PM – March 2, 2015, 1:15 PM

  Authors

  • Jakub Kaminski

    • University of California Los Angeles

  • Christian Ratsch

    • University of California Los Angeles

  • Justin Weber

    • Intel Corporation

  • Michael Haverty

    • Intel Corporation

  • Sadasivan Shankar

    • formerly Intel Corporation

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• Property-based {\em cascade} genetic algorithms for tailored searches of metal-oxide nano-structures

  ORAL

  March 2, 2015, 1:15 PM – March 2, 2015, 1:27 PM

  Authors

  • Saswata Bhattacharya

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

  • Luca M. Ghiringhelli

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

  • Noa Marom

    • Physics and Engineering Physics, Tulane University, New Orleans, LA, USA

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• First principles characterization of novel single-layer materials predicted with an evolutionary algorithm

  ORAL

  March 2, 2015, 1:27 PM – March 2, 2015, 1:39 PM

  Authors

  • Benjamin Revard

    • Department of Materials Science and Engineering, Cornell University

  • Will Tipton

    • Department of Materials Science and Engineering, Cornell University

  • Richard Hennig

    • Department of Materials Science and Engineering, University of Florida

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• High-throughout thermodynamics of vibrational degrees of freedom with AFLOW

  ORAL

  March 2, 2015, 1:39 PM – March 2, 2015, 1:51 PM

  Authors

  • Pinku Nath

    • Duke University, MEMS Department

  • Jose J. Plata

    • Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA
    • Duke University, MEMS Department

  • Cormac Toher

    • Duke Univ
    • Duke University, MEMS Department

  • Stefano Curtarolo

    • Duke University
    • Duke University, Durham NC
    • Materials Science, Electrical Engineering, Physics, and Chemistry, Duke University, Durham, North Carolina 27708, USA
    • Duke University, MEMS Department

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• High-throughput exploration of alloying as design strategy for thermoelectrics

  ORAL

  March 2, 2015, 1:51 PM – March 2, 2015, 2:03 PM

  Authors

  • Sandip Bhattacharya

    • ICAMS, Ruhr University Bochum, Germany

  • Georg Madsen

    • Ruhr Univ Bochum
    • ICAMS, Ruhr University Bochum, Germany

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• ABSTRACT WITHDRAWN

  March 2, 2015, 2:03 PM – March 2, 2015, 2:15 PM

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