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, 11:00 AM – March 9, 2023, 11:36 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<br>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, 11:36 AM – March 9, 2023, 12:12 PM

  Presenters

  • Pablo Ordejon

    ICN2, ICN2 Barcelona

  Authors

  • Pablo Ordejon

    ICN2, ICN2 Barcelona

  • Ernane de Freitas Martins

    ICN2

  • Pol Febrer

    ICN2

  • Federico Pedron

    ICN2

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• Anomalous perpendicular dielectric response of nanometer-thin water films

  ORAL

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

  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, 12:24 PM – March 9, 2023, 12:36 PM

  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, 12:36 PM – March 9, 2023, 12:48 PM

  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, 12:48 PM – March 9, 2023, 1:00 PM

  Publication: 1. J. Mater. Chem. A, 2022, 10, 11426.<br>2. J. Chem. Phys., 2021, 155, 024114.<br>3. J. Chem. Phys., 2020, 153, 124101.<br>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, 1:00 PM – March 9, 2023, 1:12 PM

  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, 1:12 PM – March 9, 2023, 1:24 PM

  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, 1:24 PM – March 9, 2023, 1:36 PM

  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, 1:36 PM – March 9, 2023, 1:48 PM

  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 →