Electrochemical Interface I: Electrified Interfaces

Presentations

• Voltage-Dependent Dynamics and Surface-Specific IR Spectra of Water at Gold Electrodes from Deep Neural Network-Assisted Ab Initio Calculations

  ORAL · Invited

  March 9, 2023, 8:00 AM – March 9, 2023, 8:36 AM

  Publication: Goldsmith, Z.K., Calegari Andrade, M. F., Selloni, A., "Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics", Chem. Sci., 2021, 12, 5865-5873
  Goldsmith, Z.K., Calegari Andrade, M. F., Selloni, A., "Potential Dependence of the Surface-Specific IR Spectrum of Water at Gold Electrode Interfaces from Deep Neural Network Model of Molecular Dipoles", in preparation

  Presenters

  • Zachary Goldsmith

    • Princeton

  Authors

  • Zachary Goldsmith

    • Princeton

  • Marcos Calegari Andrade

    • Lawrence Livermore National Lab

  • Annabella Selloni

    • Princeton University

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• Invited Talk: Pablo OrdejonDFT and QM/MM simulations of electrified interfaces using Non-Equillibrium Green's Functions

  ORAL · Invited

  March 9, 2023, 8:36 AM – March 9, 2023, 9:12 AM

  Presenters

  • Pablo Ordejon

    • ICN2
    • ICN2 Barcelona

  Authors

  • Pablo Ordejon

    • ICN2
    • ICN2 Barcelona

  • Ernane de Freitas Martins

    • ICN2

  • Pol Febrer

    • ICN2

  • Federico Pedron

    • ICN2

  View abstract →

• Anomalous perpendicular dielectric response of nanometer-thin water films

  ORAL

  March 9, 2023, 9:12 AM – March 9, 2023, 9:24 AM

  Publication: None

  Presenters

  • Emilio Artacho

    • Nanogune, Ikerbasque and Univ of Cambridge

  Authors

  • Jon Zubeltzu

    • Universidad Pais Vasco

  • Emilio Artacho

    • Nanogune, Ikerbasque and Univ of Cambridge

  • Marivi Fernandez-Serra

    • Stony Brook University (SUNY)

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• Lower dielectric constant in nano-confined water: Interpreting anisotropy in confinement

  ORAL

  March 9, 2023, 9:24 AM – March 9, 2023, 9:36 AM

  Presenters

  • Youngji Jeong

    • Pohang University of Science and Technology

  Authors

  • Youngji Jeong

    • Pohang University of Science and Technology

  • Chang Yun Son

    • Pohang Univ of Sci & Tech

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• Efficient calculation of the mean inner potential of solids using density-functional theory

  ORAL

  March 9, 2023, 9:36 AM – March 9, 2023, 9:48 AM

  Presenters

  • Oswaldo Dieguez

    • Tel Aviv University

  Authors

  • Oswaldo Dieguez

    • Tel Aviv University

  • Avi Auslender

    • Tel Aviv University

  • Amit Kohn

    • Tel Aviv University

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• Electrified electrode-electrolyte interfaces from first principles

  ORAL

  March 9, 2023, 9:48 AM – March 9, 2023, 10:00 AM

  Publication: 1. J. Mater. Chem. A, 2022, 10, 11426.
  2. J. Chem. Phys., 2021, 155, 024114.
  3. J. Chem. Phys., 2020, 153, 124101.
  4. J. Phys. Chem. C, 2020, 124, 7860.

  Presenters

  • Arihant Bhandari

    • University of Southampton (UK), The Faraday Institution (UK)

  Authors

  • Arihant Bhandari

    • University of Southampton (UK), The Faraday Institution (UK)

  • Chao Peng

    • University of Southampton (UK), The Faraday Institution (UK)

  • Jacek Dziedzic

    • University of Southampton (UK), The Faraday Institution (UK)

  • Lucian Anton

    • Atos (UK)

  • John R Owen

    • University of Southampton (UK)

  • Denis Kramer

    • University of Southampton (UK), The Faraday Institution (UK)

  • Chris-Kriton Skylaris

    • University of Southampton (UK), The Faraday Institution (UK)
    • University of Southampton

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• Vibrational properties of water-metal interfaces under a bias potential

  ORAL

  March 9, 2023, 10:00 AM – March 9, 2023, 10:12 AM

  Presenters

  • Luana Pedroza

    • Univ Federal do ABC
    • Universlty Federal do ABC

  Authors

  • Luana Pedroza

    • Univ Federal do ABC
    • Universlty Federal do ABC

  • Graciele Arvelos

    • Universidade Federal do ABC - Brazil

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• Learning Solvation: The Transition from Machine Learned Potentials of Bulk Solvent to Aqueous Solution

  ORAL

  March 9, 2023, 10:12 AM – March 9, 2023, 10:24 AM

  Presenters

  • Alec Wills

    • Stony Brook University (SUNY)

  Authors

  • Alec Wills

    • Stony Brook University (SUNY)

  • Marivi Fernandez-Serra

    • Stony Brook University (SUNY)

  • Luana Pedroza

    • Univ Federal do ABC
    • Universlty Federal do ABC

  • Marcio S Gomes-Filho

    • Univ Federal do ABC

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• Origin of the dielectric decrement of salt water

  ORAL

  March 9, 2023, 10:24 AM – March 9, 2023, 10:36 AM

  Presenters

  • Chunyi Zhang

    • Temple University

  Authors

  • Chunyi Zhang

    • Temple University

  • Shuwen Yue

    • Massachusetts Institute of Technology

  • Athanassios Panagiotopoulos

    • Princeton University

  • Michael L Klein

    • Temple University

  • Xifan Wu

    • Temple University

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• Voltage-driven molecular catalysis of electrochemical reactions

  ORAL

  March 9, 2023, 10:36 AM – March 9, 2023, 10:48 AM

  Publication: Barman, K.; Wang, X.; Jia, R.; Hu, G.*; Mirkin, M.* "Voltage-driven Molecular Catalysis of Electrochemical Reactions" J. Am. Chem. Soc., 2021, 143, 17344–17347.

  Presenters

  • Guoxiang Hu

    • Queens College-CUNY

  Authors

  • Guoxiang Hu

    • Queens College-CUNY

  • Koushik Barman

    • Queens College-CUNY

  • Xiang Wang

    • Queens College-CUNY

  • Rui Jia

    • Queens College-CUNY

  • Michael Mirkin

    • Queens College-CUNY

  View abstract →