Modeling the electrochemical interface and aqueous solutions I

Presentations

• Addressing electrified water-metal interfaces with Non-Equilibrium Green's Functions

  Invited

  March 3, 2020, 8:00 AM – March 3, 2020, 8:36 AM

  Presenters

  • Pablo Ordejon

    • Theory and Simulation, Catalan Institute of Nanoscience and Nanotechnology

  Authors

  • Pablo Ordejon

    • Theory and Simulation, Catalan Institute of Nanoscience and Nanotechnology

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• First principles simulations of electrified silicon/water interfaces

  ORAL

  March 3, 2020, 8:36 AM – March 3, 2020, 8:48 AM

  Presenters

  • Zifan Ye

    • University of Chicago

  Authors

  • Zifan Ye

    • University of Chicago

  • Bozhi Tian

    • University of Chicago

  • Giulia Galli

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago and Argonne National Laboratory
    • Pritzker School of Molecular Engineering, The University of Chicago

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• Ion Pairing in Liquid Water: An <i>Ab Initio</i> Study

  ORAL

  March 3, 2020, 8:48 AM – March 3, 2020, 9:00 AM

  Presenters

  • Alec Wills

    • Physics & Astronomy, Stony Brook University

  Authors

  • Alec Wills

    • Physics & Astronomy, Stony Brook University

  • Marivi Fernandez Serra

    • State Univ of NY - Stony Brook
    • Physics & Astronomy, Stony Brook University
    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

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• Integrating First-Principles Simulations with Electrochemical Experiments: Towards a Realistic Description of Aqueous Interfaces

  ORAL

  March 3, 2020, 9:00 AM – March 3, 2020, 9:12 AM

  Presenters

  • Tuan Anh Pham

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  Authors

  • Tuan Anh Pham

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • Cheng Zhan

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • Brandon Wood

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • Tadashi Ogitsu

    • Lawrence Livermore Natl Lab

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• Stability and reactivity at solid/liquid interfaces studied by ab initio calculations

  Invited

  March 3, 2020, 9:12 AM – March 3, 2020, 9:48 AM

  Presenters

  • Mira Todorova

    • Computational Materials Design, Max-Planck-Institut fuer Eisenforschung

  Authors

  • Mira Todorova

    • Computational Materials Design, Max-Planck-Institut fuer Eisenforschung

  • Su-Hyun Yoo

    • Computational Materials Design, Max-Planck-Institut fuer Eisenforschung

  • Sudarsan Surendralal

    • Computational Materials Design, Max-Planck-Institut fuer Eisenforschung

  • Joerg Neugebauer

    • Max Planck Inst fuer Eisenforschung GmbH
    • Computational Materials Design, Max Planck Inst fuer Eisenforschung GmbH
    • Computational Materials Design, Max-Planck-Institut fuer Eisenforschung

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• First-principles study of the hydrogen-bonding network in water at the biased electrode interface

  ORAL

  March 3, 2020, 9:48 AM – March 3, 2020, 10:00 AM

  Presenters

  • Juho Lee

    • Korea Adv Inst of Sci & Tech

  Authors

  • Juho Lee

    • Korea Adv Inst of Sci & Tech

  • Yong-Hoon Kim

    • Korea Adv Inst of Sci & Tech
    • School of electrical engineering, KAIST

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• Voltage-Dependent Cluster Expansions for Modeling Catalytic Electrochemical Interfaces in Solution Environments

  ORAL

  March 3, 2020, 10:00 AM – March 3, 2020, 10:12 AM

  Presenters

  • James Goff

    • Pennsylvania State University

  Authors

  • James Goff

    • Pennsylvania State University

  • Ismaila Dabo

    • Pennsylvania State University

  • Susan Buthaina Sinnott

    • Pennsylvania State University

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• Multiscale modeling of solvation effects in the Oxygen Evolution Reaction on TiO₂

  ORAL

  March 3, 2020, 10:12 AM – March 3, 2020, 10:24 AM

  Presenters

  • Luca Bursi

    • Department of Physics, University of North Texas
    • Department of Physics and Astronomy, Rice University

  Authors

  • Luca Bursi

    • Department of Physics, University of North Texas
    • Department of Physics and Astronomy, Rice University

  • Naiwrit Karmodak

    • Physics, University of North Texas
    • Department of Physics, University of North Texas

  • Oliviero Andreussi

    • Univ of North Texas
    • Department of Physics, University of North Texas
    • Physics, University of North Texas

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• Ionic Structure in Dense Electrolytes Confined by Interfaces

  ORAL

  March 3, 2020, 10:24 AM – March 3, 2020, 10:36 AM

  Presenters

  • Nasim Anousheh

    • Indiana Univ - Bloomington

  Authors

  • Nasim Anousheh

    • Indiana Univ - Bloomington

  • Vikram Jadhao

    • Intelligent Systems Engineering, Indiana University Bloomington
    • Intelligent Systems Engineering, Indiana Univ - Bloomington
    • Indiana Univ - Bloomington
    • Intelligent Systems Engineering, Indiana University

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• The Electrokinetic Transport of Multivalent Electrolytes: The Effect of Charge Inversion

  ORAL

  March 3, 2020, 10:36 AM – March 3, 2020, 10:48 AM

  Presenters

  • Andres Rojano

    • Department of Chemical Engineering, Universidad de Concepcion

  Authors

  • Andres Rojano

    • Department of Chemical Engineering, Universidad de Concepcion

  • Jens Honore Walther

    • Department of Mechanical Engineering, Technical University of Denmark

  • Harvey A Zambrano

    • Department of Mechanical Engineering, Universidad Tecnica Federico Santa Maria

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