Predicting and Classifying Materials via High-Throughput Databases and Machine Learning II

Presentations

• An Automated Application Framework to Model Disordered Materials Based on a High Throughput First Principles Approach

  ORAL

  March 16, 2016, 8:00 AM – March 16, 2016, 8:12 AM

  Authors

  • Corey Oses

    • Duke Univ

  • Kesong Yang

    • UC San Diego

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Duke University
    • Duke University, Durham, NC
    • Duke Univ

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• An Extensive Database of Electronic Structure Calculations between Transition Metals

  ORAL

  March 16, 2016, 8:12 AM – March 16, 2016, 8:24 AM

  Authors

  • Shereef Sayed

    • George Mason Univ

  • Dimitrios Papaconstantopoulos

    • George Mason Univ
    • George Mason University

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• High throughput ab-intio modeling of proton transport in solid electrolytes

  ORAL

  March 16, 2016, 8:24 AM – March 16, 2016, 8:36 AM

  Authors

  • Janakiraman Balachandran

    • Oak Ridge National Labaratory

  • Lianshan Lin

    • Oak Ridge National Labaratory

  • Panchapakesan Ganesh

    • Oak Ridge National Labaratory
    • Center for Nanophase Materials Sciences, ORNL

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• From organized high throughput data to phenomenological theory: The example of dielectric breakdown

  ORAL

  March 16, 2016, 8:36 AM – March 16, 2016, 8:48 AM

  Authors

  • Chiho Kim

    • University of Connecticut

  • Ghanshyam Pilania

    • Los Alamos National Laboratory

  • Rampi Ramprasad

    • University of Connecticut

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• The Robustness of Cluster Expansion: Assessing the Role of Relaxation

  ORAL

  March 16, 2016, 8:48 AM – March 16, 2016, 9:00 AM

  Authors

  • Andrew H. Nguyen

    • Brigham Young Univ - Provo

  • Conrad W. Rosenbrock

    • Brigham Young Univ - Provo

  • Gus L. W. Hart

    • Brigham Young Univ - Provo

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• The New NRL Crystallographic Database

  ORAL

  March 16, 2016, 9:00 AM – March 16, 2016, 9:12 AM

  Authors

  • Michael Mehl

    • Naval Research Laboratory, Washington DC 20375

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Duke University
    • Duke University, Durham, NC
    • Duke Univ

  • David Hicks

    • Duke Univ
    • Duke University, Durham, NC

  • Cormac Toher

    • Duke University, Durham, NC
    • Duke Univ

  • Ohad Levy

    • Duke University, Durham, NC and NRCN, Israel

  • Gus Hart

    • Brigham Young University
    • Brigham Young University, Provo, Utah

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• First-principles determination of low-energy structures in epitaxially-strained perovskite SrMnO$_{3}$

  ORAL

  March 16, 2016, 9:12 AM – March 16, 2016, 9:24 AM

  Authors

  • Jialan Zhang

    • Rutgers, The State University of New Jersey

  • Karin Rabe

    • Rutgers, The State University of New Jersey
    • Rutgers University

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• Finding new ternary transition metal selenides and sulphides

  ORAL

  March 16, 2016, 9:24 AM – March 16, 2016, 9:36 AM

  Authors

  • Awadhesh Narayan

    • Univ of Illinois - Urbana

  • Ankita Bhutani

    • Univ of Illinois - Urbana

  • James N. Eckstein

    • Univ of Illinois - Urbana

  • Daniel P. Shoemaker

    • Univ of Illinois - Urbana

  • Lucas K. Wagner

    • Univ of Illinois - Urbana

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• High-Throughput Identification of Unique Structure Prototypes in the Inorganic Crystal Structure Database

  ORAL

  March 16, 2016, 9:36 AM – March 16, 2016, 9:48 AM

  Authors

  • David Hicks

    • Duke Univ
    • Duke University, Durham, NC

  • Cormac Toher

    • Duke Univ

  • Ohad Levy

    • Duke Univ

  • Stefano Curtarolo

    • Duke Univ

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• Prediction of the first stable compound with flat hexagonal tin layers

  ORAL

  March 16, 2016, 9:48 AM – March 16, 2016, 10:00 AM

  Authors

  • Junping Shao

    • Binghamton University, SUNY

  • Clement Beaufils

    • Binghamton University, SUNY

  • Aleksey Kolmogorov

    • Binghamton University, SUNY

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• Can k-point integration for metals be dramatically improved?

  ORAL

  March 16, 2016, 10:00 AM – March 16, 2016, 10:12 AM

  Authors

  • Gus Hart

    • Brigham Young University
    • Brigham Young University, Provo, Utah

  • Jeremy Jorgensen

    • Brigham Young University

  • Priya Gopal

    • Central Michigan University

  • Marco Buongiorno-Nardelli

    • University of North Texas

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• The Quantum Monte Carlo Database: towards high-accuracy and high-throughput calculation of material properties~

  ORAL

  March 16, 2016, 10:12 AM – March 16, 2016, 10:24 AM

  Authors

  • Joshua Schiller

    • University of Illinois at Urbana-Champaign

  • Raymond Plante

    • National Institute of Standards and Technology

  • Lucas Wagner

    • University of Illinois at Urbana Champaign
    • University of Illinois at Urbana-Champaign
    • Univ of Illinois - Urbana

  • Elif Ertekin

    • University of Illinois at Urbana-Champaign
    • Univ of Illinois - Urbana

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• \textbf{Predictive modeling of surface morphology of multicomponent catalysts for their optimum performance}

  ORAL

  March 16, 2016, 10:24 AM – March 16, 2016, 10:36 AM

  Authors

  • Altaf Karim

    • COMSATS Institute of Information Technology, Islamabad, Pakistan

  • Syed Islamuddin Shah

    • COMSATS Institute of Information Technology, Islamabad, Pakistan

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• \textbf{Doping Li and K into Na}$_{\mathrm{\mathbf{2}}}$\textbf{ZrO}$_{\mathrm{\mathbf{3}}}$\textbf{ Sorbent to Improve Its CO}$_{\mathrm{\mathbf{2}}}$\textbf{ Capture Capability}

  ORAL

  March 16, 2016, 10:36 AM – March 16, 2016, 10:48 AM

  Authors

  • Yuhua Duan

    • DOE-National Energy Technology Laboratory, Pittsburgh, PA 15236
    • DOE-National Energy Technology Laboratory

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