Computational Materials Design and Discovery -- High Throughput Computing and Data Mining

FOCUS · V19

Presentations

  • Polymer Genome: An Informatics Platform for Rational Polymer Dielectrics Design and Beyond

    Invited

    –

    Presenters

    • Ramamurthy Ramprasad

      Georgia Institute of Technology, University of Connecticut, School of Materials Science and Engineering, Georgia Institute of Technology, Materials Science and Engineering, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Techmology

    Authors

    • Ramamurthy Ramprasad

      Georgia Institute of Technology, University of Connecticut, School of Materials Science and Engineering, Georgia Institute of Technology, Materials Science and Engineering, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Techmology

    View abstract →

  • New Olivine-Based Cathode Materials

    ORAL

    –

    Presenters

    • Hong Fang

      Virginia Commonwealth University, Physics, Virginia Commonwealth University

    Authors

    • Hong Fang

      Virginia Commonwealth University, Physics, Virginia Commonwealth University

    • Purusottam Jena

      Virginia Commonwealth University, Physics, Virginia Commonwealth University

    View abstract →

  • High-throughput workflow for discovery of multiferroic materials based on ab initio calculations

    ORAL

    –

    Presenters

    • Stephanie Mack

      University of California, Berkeley

    Authors

    • Stephanie Mack

      University of California, Berkeley

    • Sinead Magella Griffin

      Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab, Berkeley, CA

    • Tess Smidt

      Lawrence Berkeley National Laboratory

    • Jeffrey B Neaton

      Molecular Foundry, Lawrence Berkeley National Lab, University of California, Berkeley, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, UC Berkeley/Lawrence Berkeley Natl Lab, Lawrence Berkeley National Lab, Berkeley, CA, Physics, University of California, Berkeley, Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI, Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley

    View abstract →

  • High-throughput analysis of large heterogeneous and dynamic data spaces with signac

    ORAL

    –

    Presenters

    • Carl Simon Adorf

      University of Michigan, Chemical Engineering, University of Michigan

    Authors

    • Carl Simon Adorf

      University of Michigan, Chemical Engineering, University of Michigan

    • Vyas Ramasubramani

      University of Michigan

    • Bradley Dice

      University of Michigan

    • Sharon Glotzer

      University of Michigan, Chemical Engineering, University of Michigan, University of Michigan, Ann Arbor, MI

    View abstract →

  • High-throughput Computational Search for Ternary Oxypnictide Mixed Anion Materials

    ORAL

    –

    Presenters

    • Jiahong Shen

      Materials Science and Engineering, Northwestern University

    Authors

    • Jiahong Shen

      Materials Science and Engineering, Northwestern University

    • Vinay I Hegde

      Northwestern Univeristy, Northwestern University, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Jiangang He

      Northwestern University, Materials Science and Engineering, Northwestern University

    • Christopher Wolverton

      Northwestern University, Northwestern Univeristy, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    View abstract →

  • Computational Exploration of Stable Heteroanionic Compounds ABOX (A and B are metal; X=S, Se, and Te)

    ORAL

    –

    Presenters

    • Jiangang He

      Northwestern University, Materials Science and Engineering, Northwestern University

    Authors

    • Jiangang He

      Northwestern University, Materials Science and Engineering, Northwestern University

    • Vinay I Hegde

      Northwestern Univeristy, Northwestern University, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Zhenpeng Yao

      Department of Chemistry and Chemical Biology, Harvard University

    • S. Shahab Naghavi

      Department of Physical and Computational Chemistry, Shahid Beheshti University

    • Kyle Bushick

      Northwestern University

    • Christopher Wolverton

      Northwestern University, Northwestern Univeristy, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    View abstract →

  • AFLOW-XTAL-MATCH: Automated method for quantifying the structural similarity of materials and identifying unique crystal prototypes

    ORAL

    –

    Presenters

    • David Hicks

      Center for Materials Genomics, Duke University, Duke University

    Authors

    • David Hicks

      Center for Materials Genomics, Duke University, Duke University

    • Cormac Toher

      Duke University

    • Denise Ford

      Duke University

    • Carlo De Santo

      Duke University

    • Ohad Levy

      Center for Materials Genomics, Duke University, Duke University

    • Michael Mehl

      Physics, United States Naval Academy, United States Naval Academy, US Naval Academy

    • Stefano Curtarolo

      Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

    View abstract →

  • AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis

    ORAL

    –

    Presenters

    • Corey Oses

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    Authors

    • Corey Oses

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    • Eric M Gossett

      Center for Materials Genomics, Duke University

    • David Hicks

      Center for Materials Genomics, Duke University, Duke University

    • Frisco Rose

      Center for Materials Genomics, Duke University

    • Michael Mehl

      Physics, United States Naval Academy, United States Naval Academy, US Naval Academy

    • Eric Perim

      Center for Materials Genomics, Duke University

    • Ichiro Takeuchi

      Materials Science and Engineering, University of Maryland, University of Maryland, University of Maryland, College Park, Materials Science & Engineering Dept, University of Maryland

    • Stefano Sanvito

      Trinity College Dublin, School of Physics, Trinity College

    • Matthias Scheffler

      Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Fritz Haber Institute of the Max Planck Society

    • Yoav Lederer

      Center for Materials Genomics, Duke University

    • Ohad Levy

      Center for Materials Genomics, Duke University, Duke University

    • Cormac Toher

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    • Stefano Curtarolo

      Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

    View abstract →

  • Novel functionalities in chemically-modified quasi-2D clay minerals.

    ORAL

    –

    Presenters

    • Priya Gopal

      Department of Physics, University of North Texas, Denton, TX

    Authors

    • Priya Gopal

      Department of Physics, University of North Texas, Denton, TX

    • Marta Gusmao

      Department of Physics, University of North Texas, Denton, TX

    • Ilaria Siloi

      Department of Physics, University of North Texas, Denton, TX

    • Stefano Curtarolo

      Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

    • Marco Fornari

      Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA, Department of Physics and Science of Advanced Materials Program, Central Michigan University

    • Marco Buongiorno Nardelli

      Department of Physics and Department of Chemistry, University of North Texas, Department of Physics, University of North Texas, Denton, TX, Department of Physics, University of North Texas, Physics, University of North Texas, Denton, TX, USA, University of North Texas, Univ. North Texas

    View abstract →

  • A Map of the Inorganic Ternary Metal Nitrides

    ORAL

    –

    Presenters

    • Wenhao Sun

      Materials Sciences Division, Lawrence Berkeley National Laboratory

    Authors

    • Wenhao Sun

      Materials Sciences Division, Lawrence Berkeley National Laboratory

    • Christopher Bartel

      University of Colorado

    • Elisabetta Arca

      National Renewable Energy Laboratory

    • Sage Bauers

      National Renewable Energy Laboratory

    • Bethany E Matthews

      National Renewable Energy Laboratory

    • Bernardo Orvananos

      Massachusetts Institute of Technology

    • Bor-Rong Chen

      SLAC National Accelerator Laboratory

    • Michael F Toney

      SLAC National Accelerator Laboratory, SSRL Materials Science Division, SLAC National Accelerator Laboratory and Stanford University

    • Laura Schelhas

      SLAC National Accelerator Laboratory

    • Bill Tumas

      National Renewable Energy Laboratory

    • Janet Tate

      Oregon State University

    • Andriy Zakutayev

      National Renewable Energy Laboratory

    • Aaron M Holder

      University of Colorado

    • Gerbrand Ceder

      Materials Sciences Division, Lawrence Berkeley National Laboratory, Materials Science and Engineering, University of California, Berkeley

    View abstract →