Modeling the electrochemical interface and aqueous solutions I

Presentations

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

  Invited

  March 3, 2020, 10:00 AM – March 3, 2020, 10:36 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, 10:36 AM – March 3, 2020, 10:48 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, 10:48 AM – March 3, 2020, 11:00 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, 11:00 AM – March 3, 2020, 11:12 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, 11:12 AM – March 3, 2020, 11:48 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, 11:48 AM – March 3, 2020, 12:00 PM

  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, 12:00 PM – March 3, 2020, 12:12 PM

  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, 12:12 PM – March 3, 2020, 12:24 PM

  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, 12:24 PM – March 3, 2020, 12:36 PM

  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, 12:36 PM – March 3, 2020, 12:48 PM

  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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