Computational Materials Design - Batteries, Solid-State Ionics, and Catalysis

FOCUS · K12

Presentations

  • Fast screening of solid-state lithium-ion conductors

    ORAL

    –

    Presenters

    • Leonid Kahle

      Theory and Simulation of Materials, EPFL

    Authors

    • Leonid Kahle

      Theory and Simulation of Materials, EPFL

    • Aris Marcolongo

      Theory and Simulation of Materials, EPFL, THEOS and MARVEL, École Polytechnique Fédérale de Lausanne

    • Nicola Marzari

      STI IMX THEOS , École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials, EPFL

    View abstract →

  • Intercalation of Lithium into Graphite: Unraveling Interfacial Effects Using First Principles Molecular Dynamics

    ORAL

    –

    Presenters

    • Tuan Anh Pham

      Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

    Authors

    • Tuan Anh Pham

      Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

    • Amit Samanta

      Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

    • mitchell ong

      Lawrence Livermore Natl Lab

    • Kyoung Kweon

      Lawrence Livermore Natl Lab

    • Vincenzo Lordi

      Lawrence Livermore Natl Lab

    • John Pask

      Lawrence Livermore Natl Lab

    View abstract →

  • Superionic Diffusion Through Frustrated Energy Landscape

    ORAL

    –

    Presenters

    • Davide Di Stefano

      Université catholique de Louvain

    Authors

    • Davide Di Stefano

      Université catholique de Louvain

    • Anna Miglio

      Institute of Condensed Matter and Nanoscience, ETSF, Université Catholique de Louvain, Université catholique de Louvain

    • Koen Robeyns

      Université catholique de Louvain

    • Yaroslav Filinchuk

      Université catholique de Louvain

    • Marine Lechartier

      Toyota Motor Europe

    • Anatoliy Senyshyn

      Heinz Maier-Leibnitz Center, Technical University Munich, Technische Universitaet Muenchen, Heinz Maier-Leibnitz Zentrum, Technische Universitat Munchen

    • Hiroyuki Ishida

      Toray Research Center Inc.

    • Stefan Spannenberger

      Philipps-Universitaet Marburg

    • Bernhard Roling

      Philipps-Universitaet Marburg

    • Denise Prutsch

      Graz University of Technology

    • Daniel Rettenwander

      Graz University of Technology

    • Martin Wilkening

      Graz University of Technology

    • Yuki Katoh

      Toyota Motor Europe

    • Geoffroy Hautier

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Université catholique de Louvain

    View abstract →

  • High-throughput Catalysts Screening of Layered Double Hydroxides for Oxygen Evolution and Reduction Reactions

    ORAL

    –

    Presenters

    • Zhenghang Zhao

      Chemical Engineering, Stanford University

    Authors

    • Zhenghang Zhao

      Chemical Engineering, Stanford University

    • Ambarish Kulkarni

      Chemical Engineering, Stanford University

    • Michal Bajdich

      SLAC National Accelerator Laboratory

    • Jens Norskov

      Chemical Engineering, Stanford University, Chemical Engineering, Stanford Univ

    View abstract →

  • Discovery of new 1D electrides by coupling materials database searches and first-principles analysis

    ORAL

    –

    Presenters

    • Mina Yoon

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory

    Authors

    • Mina Yoon

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory

    • Changwon Park

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Department of Physics and Astronomy, University of Tennessee, Knoxville

    • Sung Wng Kim

      Department of Energy Science, Sungkyunkwan University

    • Jack Lasseter

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

    View abstract →

  • A First-Principles High-Throughput Search for Layered Sulfides for CO2 Reduction Photocatalysis

    ORAL

    –

    Presenters

    • Elizabeth Peterson

      Department of Physics, University of California - Berkeley

    Authors

    • Elizabeth Peterson

      Department of Physics, University of California - Berkeley

    • Sebastian Reyes-Lillo

      Departamento de Ciencias Físicas, Universidad Nacional Andre Bello, Departamento de Ciencias Fisicas, Universidad Andres Bello, Departamento de Ciencias Fisicas UNAB; Molecular Foundry LBNL

    • John Gregoire

      Joint Center for Artificial Photosynthesis, Caltech

    • Jeffrey Neaton

      Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley; Kavli Energy Nanosciences Institute at Berkeley, Physics, University of California, Berkeley; Lawrence Berkeley National Laboratory, Department of Physics, University of California, Univ of California - Berkeley, Lawrence Berkeley Natl Lab, Materials Science Division, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Lab, Physics, University of California, Berkeley, Department of Physics UCB; Molecular Foundry LBNL; Kavli ENSI, Lawrence Berkeley National Laboratory, Department of Physics, Univ of California - Berkeley, Lawrence Berkeley National Lab and University of California - Berkeley

    View abstract →

  • Continuum Model of Gas Uptake for Inhomogeneous Fluids for High-Throughput Materials Discovery

    ORAL

    –

    Presenters

    • Yungok Ihm

      Pohang Univ of Sci & Tech

    Authors

    • Yungok Ihm

      Pohang Univ of Sci & Tech

    • Valentino Cooper

      Oak Ridge National Lab, Oak Ridge National Laboratory, Materials Science & Technology Division, Oak Ridge National Lab, Materials Science and Technology Division, Oak Ridge National Lab, ORNL, Materials Science and Technology Division, Oak Ridge National Laboratory

    • Lukas Vlcek

      ORNL

    • Pieremanuele Canepa

      Wake Forest University

    • Timo Thonhauser

      Wake Forest University

    • Ji Hoon Shim

      Chemistry , POSTECH, Pohang Univ of Sci & Tech, Department of Chemistry, Pohang University of Science and Technology, POSTECH

    • James Morris

      ORNL

    View abstract →

  • First-Principles investigation of Single Layer of Pt on Graphene

    ORAL

    –

    Presenters

    • Seung Soon Jang

      School of Materials Science and Engineering, Georgia Institute of Technology, Georgia Inst of Tech

    Authors

    • Ji Il Choi

      School of Materials Science and Engineering, Georgia Institute of Technology

    • Faisal Alamgir

      School of Materials Science and Engineering, Georgia Institute of Technology

    • Seung Soon Jang

      School of Materials Science and Engineering, Georgia Institute of Technology, Georgia Inst of Tech

    View abstract →