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Computational Design and Discovery of Novel Materials I

FOCUS · M43 · ID: 354445

Presentations

  • Route to Room-temperature Superconductivity in Ternary Hydrides at Extreme Pressures

    ORAL

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    Presenters

    • Ying Sun

      State Key Laboratory for Superhard Materials, College of Physics, Jilin University

    Authors

    • Ying Sun

      State Key Laboratory for Superhard Materials, College of Physics, Jilin University

    • Jian Lv

      State Key Laboratory for Superhard Materials, College of Physics, Jilin University

    • Yu Xie

      State Key Laboratory for Superhard Materials, College of Physics, Jilin University

    • Hanyu Liu

      College of Physics, Jilin University, Changchun 130012, China, State Key Laboratory for Superhard Materials, College of Physics, Jilin University

    • Yanming Ma

      State Key Laboratory for Superhard Materials, College of Physics, Jilin University, Jilin Univ

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  • Material design of indium iodine compounds

    ORAL

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    Presenters

    • Chang-Jong Kang

      Rutgers University, New Brunswick

    Authors

    • Chang-Jong Kang

      Rutgers University, New Brunswick

    • Gabriel Kotliar

      Rutgers University, New Brunswick, Rutgers University, Condensed Matter Physics, Brookhaven National Laboratory, Department of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University

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  • A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride.

    ORAL

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    Presenters

    • Lauren Walters

      Northwestern University

    Authors

    • Lauren Walters

      Northwestern University

    • Nathan J Szymanski

      Department of Materials Science and Engineering, UC Berkeley, Northwestern University, Department of Physics and Astronomy, The University of Toledo

    • Danilo Puggioni

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

    • James Rondinelli

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

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  • From materials discovery to solar cells: LaYS<sub>3</sub> as a product of the computation/experiment loop

    ORAL

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    Presenters

    • Andrea Crovetto

      DTU Physics, Technical University of Denmark, Helmholtz-Zentrum Berlin

    Authors

    • Andrea Crovetto

      DTU Physics, Technical University of Denmark, Helmholtz-Zentrum Berlin

    • Rasmus Nielsen

      DTU Physics, Technical University of Denmark

    • Mohnish Pandey

      DTU Physics, Technical University of Denmark

    • Karsten Wedel Jacobsen

      DTU Physics, Technical University of Denmark

    • Ole Hansen

      DTU Physics, Technical University of Denmark, DTU Nanolab, Technical University of Denmark

    • Brian Seger

      DTU Physics, Technical University of Denmark

    • Ib Chorkendorff

      DTU Physics, Technical University of Denmark

    • Peter Vesborg

      DTU Physics, Technical University of Denmark

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  • <i>Ab initio</i> prediction of Metal Organic Frameworks

    ORAL

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    Presenters

    • James Darby

      Department of Physics, University of Cambridge

    Authors

    • James Darby

      Department of Physics, University of Cambridge

    • Mihails Arhangelskis

      Faculty of Chemistry, University of Warsaw

    • Athanassios Katsenis

      Department of Chemistry, McGill University

    • Joseph Marrett

      Department of Chemistry, McGill University

    • Tomislav Friščić

      Department of Chemistry, McGill University

    • Andrew J Morris

      Metallurgy and Materials, University of Birmingham, Univ of Birmingham

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  • Predicting the phase stability of high entropy oxides

    ORAL

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    Presenters

    • Krishna Chaitanya Pitike

      Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN

    Authors

    • Krishna Chaitanya Pitike

      Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN

    • Craig A. Bridges

      Chemical Sciences Division, Oak Ridge National Lab, Oak Ridge, TN, Oak Ridge National Lab

    • Jiang Bo

      Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN

    • Katharine L. Page

      The University of Tennessee, Neutron Scattering Division & Materials Science and Engineering Department, Oak Ridge National Laboratory, Oak Ridge, TN & University of Tennessee, Knoxville, TN

    • Valentino Cooper

      Oak Ridge National Lab, Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN

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  • Elucidating the role of anharmonic effects in understanding oxidation of methane

    ORAL

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    Presenters

    • Preeti Bhumla

      Dept of Physics, Indian Istitute of Technology Delhi, New Delhi

    Authors

    • Preeti Bhumla

      Dept of Physics, Indian Istitute of Technology Delhi, New Delhi

    • Saswata Bhattacharya

      Physics, Indian Institute of Technology Delhi, Department of Physics, Indian Institute of Technology Delhi, Indian Inst of Tech-New Delhi, Dept of Physics, Indian Istitute of Technology Delhi, New Delhi, Physics, Indian Institute of Technology, IIT Delhi

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