Modeling the Electrochemical Interface and Aqueous Solutions

Presentations

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

  Invited

  March 19, 2021, 9:00 AM – March 19, 2021, 9:36 AM

  Presenters

  • Pablo Ordejon

    Catalan Institute of Nanoscience and Nanotechnology - ICN2

  Authors

  • Pablo Ordejon

    Catalan Institute of Nanoscience and Nanotechnology - ICN2

  • Pol Febrer

    Catalan Institute of Nanoscience and Nanotechnology - ICN2

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• Demystifying the Stern layer at metal-electrolyte interface: Local dielectric constant, ion adsorption and partial charge transfer

  ORAL

  March 19, 2021, 9:36 AM – March 19, 2021, 9:48 AM

  Presenters

  • Xuepeng Wang

    University of California, Riverside

  Authors

  • Xuepeng Wang

    University of California, Riverside

  • Jianzhong Wu

    University of California, Riverside, Chemical Engineering, University of California

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• Coulomb Screening Effects on Solvated Ions

  ORAL

  March 19, 2021, 9:48 AM – March 19, 2021, 10:00 AM

  Presenters

  • Alec Wills

    Physics and Astronomy, Stony Brook University

  Authors

  • Alec Wills

    Physics and Astronomy, Stony Brook University

  • Marivi Fernandez-Serra

    Department of Physics & Astronomy, State Univ of NY - Stony Brook, Physics and Astronomy, Stony Brook University

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• First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods

  Invited

  March 19, 2021, 10:00 AM – March 19, 2021, 10:36 AM

  Presenters

  • Ravishankar Sundararaman

    Materials Science and Engineering, Rensselaer Polytechnic Institute, Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

  Authors

  • Ravishankar Sundararaman

    Materials Science and Engineering, Rensselaer Polytechnic Institute, Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

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• Polarizable Classical Force Field to Describe the Water/Metal Interfaces in QM/MM Simulations of Electrochemical Interfaces

  ORAL

  March 19, 2021, 10:36 AM – March 19, 2021, 10:48 AM

  Presenters

  • Márcio Gomes-Filho

    Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  Authors

  • Márcio Gomes-Filho

    Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  • Aline Olimpio Pereira

    Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  • Luana Pedroza

    Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Univ Federal do ABC

  • Gustavo T. Feliciano

    Departamento de Físico-Química, Instituto de Química, Universidade Estadual Paulista (UNESP)

  • Maurício D. Coutinho-Neto

    Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

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• Photogenerated electron-hole charge separation in oxide perovskite [001] surfaces

  ORAL

  March 19, 2021, 10:48 AM – March 19, 2021, 11:00 AM

  Presenters

  • Vidushi Sharma

    Department of Physics & Astronomy, State Univ of NY - Stony Brook

  Authors

  • Vidushi Sharma

    Department of Physics & Astronomy, State Univ of NY - Stony Brook

  • Benjamin Bein

    Department of Physics & Astronomy, State Univ of NY - Stony Brook

  • Amanda Lai

    Department of Physics & Astronomy, State Univ of NY - Stony Brook

  • Betul Pamuk

    Cornell University, School of Applied and Engineering Physics, Cornell University

  • Marivi Fernandez-Serra

    Department of Physics & Astronomy, State Univ of NY - Stony Brook, Physics and Astronomy, Stony Brook University

  • Matthew Dawber

    Department of Physics & Astronomy, State Univ of NY - Stony Brook

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• First principles molecular dynamics of electrified silicon/water interfaces

  ORAL

  March 19, 2021, 11:00 AM – March 19, 2021, 11:12 AM

  Presenters

  • Zifan Ye

    Pritzker School of Molecular Engineering, The University of Chicago

  Authors

  • Zifan Ye

    Pritzker School of Molecular Engineering, The University of Chicago

  • Aleksander Prominski

    Department of Chemistry, The University of Chicago

  • Bozhi Tian

    Department of Chemistry, The University of Chicago

  • Giulia Galli

    The University of Chicago, Pritzker School of Molecular Engineering, The University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago, Department of Chemistry, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory

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• Analytical form for polarization induced self-energy for ions in solution near rough substrates.

  ORAL

  March 19, 2021, 11:12 AM – March 19, 2021, 11:24 AM

  Presenters

  • Francisco Solis

    Arizona State University

  Authors

  • Francisco Solis

    Arizona State University

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• Electrostatic wetting transition: charge inversion and like charge attraction

  ORAL

  March 19, 2021, 11:24 AM – March 19, 2021, 11:36 AM

  Presenters

  • Nikhil Agrawal

    Chemical and Biomolecular Engineering, University of California, Berkeley

  Authors

  • Nikhil Agrawal

    Chemical and Biomolecular Engineering, University of California, Berkeley

  • Rui Wang

    University of California, Berkeley, Chemical and Biomolecular Engineering, University of California, Berkeley, Massachusetts Institute of Technology MIT, Department of Chemical and Biomolecular Enginerring, University of California, Berkeley

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• Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO₂)_n for water splitting

  ORAL

  March 19, 2021, 11:36 AM – March 19, 2021, 11:48 AM

  Presenters

  • Shikha Saini

    Department of Physics, Indian Institute of Technology Delhi

  Authors

  • Shikha Saini

    Department of Physics, Indian Institute of Technology Delhi

  • Saswata Bhattacharya

    Indian Institute of Technology Delhi (IIT), Department of Physics, Indian Institute of Technology Delhi, Indian Inst of Tech-New Delhi, Physics, Indian Institute of Technology Delhi, Physics, Indian Institute of Technology Delhi (IIT), Physics, Indian Institute of technology, Delhi

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