Modeling the Electrochemical Interface II

Presentations

• Combining First Principles Theory and Experimental Characterization to Investigate Model Catalyst Surfaces

  ORAL · Invited

  March 7, 2024, 4:00 PM – March 7, 2024, 4:36 PM

  Presenters

  • Kendra L Letchworth-Weaver

    James Madison University

  Authors

  • Kendra L Letchworth-Weaver

    James Madison University

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• Improving the Computational Efficiency of the Explicit-Implicit Hybrid Solvent Model for Simulations of the Electrochemical Environment

  ORAL

  March 7, 2024, 4:36 PM – March 7, 2024, 4:48 PM

  Presenters

  • Duy Le

    Univeristy of Central Florida, University of Central Florida

  Authors

  • Duy Le

    Univeristy of Central Florida, University of Central Florida

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• A molecular-scale picture of the electrical double layer at TiO₂-electrolyte interfaces

  ORAL

  March 7, 2024, 4:48 PM – March 7, 2024, 5:00 PM

  Presenters

  • Chunyi Zhang

    Princeton University

  Authors

  • Chunyi Zhang

    Princeton University

  • Marcos C Andrade

    Princeton University

  • Zachary K Goldsmith

    Princeton University

  • Abhinav S Raman

    Princeton University

  • Yifan Li

    Princeton University

  • Pablo M Piaggi

    Princeton University

  • Xifan Wu

    Temple University

  • Annabella Selloni

    Princeton University

  • Roberto Car

    Princeton University

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• First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces

  ORAL

  March 7, 2024, 5:00 PM – March 7, 2024, 5:12 PM

  Presenters

  • Matthew Bousquet

    Univeristy of Chicago

  Authors

  • Matthew Bousquet

    Univeristy of Chicago

  • Giulia Galli

    University of Chicago

  • Francois Gygi

    University of California Davis

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• Understanding the low dielectric constant of nanoconfined water capacitors

  ORAL

  March 7, 2024, 5:12 PM – March 7, 2024, 5:24 PM

  Presenters

  • Emilio Artacho

    Nanogune, Ikerbasque and Univ of Cambridge

  Authors

  • Marivi Fernandez-Serra

    Stony Brook University

  • Emilio Artacho

    Nanogune, Ikerbasque and Univ of Cambridge

  • Matthew Dawber

    State Univ of NY - Stony Brook

  • Jon Zubeltzu

    University of el Pais Vasco

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• Reaction and Ionic Migration at the Electrode-electrolyte Interface in Solid State Batteries from Machine Learning Molecular Dynamics

  ORAL

  March 7, 2024, 5:24 PM – March 7, 2024, 5:36 PM

  Presenters

  • Jingxuan Ding

    Harvard University

  Authors

  • Jingxuan Ding

    Harvard University

  • Albert Musaelian

    Harvard University

  • Yu Xie

    Harvard University

  • Menghang Wang

    Harvard University

  • Laura Zichi

    Harvard University

  • Anders Johansson

    Harvard University

  • Simon L Batzner

    Harvard University

  • Boris Kozinsky

    Harvard University

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• First principles derived potential barriers to Li-ion transport through Solid Electrolyte Interphases in batteries

  ORAL

  March 7, 2024, 5:36 PM – March 7, 2024, 5:48 PM

  Publication: Voltage dependent first-principles ionic barriers for Li transport in Li-ion battery Solid-Electrolyte-Interphases, Quinn T. Campbell, In preparation, 2023.

  Presenters

  • Quinn Campbell

    Sandia National Laboratories

  Authors

  • Quinn Campbell

    Sandia National Laboratories

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• A state-of-the-art approach to addressing the missing ingredients of molecular modeling

  ORAL

  March 7, 2024, 5:48 PM – March 7, 2024, 6:00 PM

  Presenters

  • Ernane F Martins

    ICN2

  Authors

  • Ernane F Martins

    ICN2

  • José María C Robles

    RMIT

  • Ivan Cole

    RMIT University

  • Pablo Ordejon

    ICN2

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