Modeling the electrochemical interface and aqueous solutions II

Presentations

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

  Invited

  March 3, 2020, 1:15 PM – March 3, 2020, 1:51 PM

  Presenters

  • Ravishankar Sundararaman

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

  Authors

  • Ravishankar Sundararaman

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

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• The nanoscopic structure of Pt-water electrified interface under applied potential

  ORAL

  March 3, 2020, 1:51 PM – March 3, 2020, 2:03 PM

  Presenters

  • Clotilde Cucinotta

    Imperial College London

  Authors

  • Clotilde Cucinotta

    Imperial College London

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• Probing electrochemical processes at surfaces and interfaces by a combination of ab-initio simulations and in-situ characterizations

  ORAL

  March 3, 2020, 2:03 PM – March 3, 2020, 2:15 PM

  Presenters

  • Xueqiang Zhang

    Lawrence Berkeley National Laboratory

  Authors

  • Xueqiang Zhang

    Lawrence Berkeley National Laboratory

  • Tuan Anh Pham

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

  • Brandon Wood

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

  • David Prendergast

    Lawrence Berkeley National Laboratory, Lawrence Berkeley Nationa Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory

  • Sylwia Ptasinska

    University of Notre Dame

  • Tadashi Ogitsu

    Lawrence Livermore Natl Lab

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• Activating 2D materials for hydrogen evolution reaction (HER) by electron doping

  ORAL

  March 3, 2020, 2:15 PM – March 3, 2020, 2:27 PM

  Presenters

  • Naiwrit Karmodak

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

  Authors

  • 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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• Probing Pseudocapacitive response of MXene electrodes for energy storage from first principles

  ORAL

  March 3, 2020, 2:27 PM – March 3, 2020, 2:39 PM

  Presenters

  • Francisco Marques dos Santos Vieira

    Pennsylvania State University

  Authors

  • Francisco Marques dos Santos Vieira

    Pennsylvania State University

  • Yasuaki Okada

    Murata Manufacturing

  • Nathan D Keilbart

    Pennsylvania State University, The Pennsylvania State University

  • James Goff

    Pennsylvania State University

  • Kosuke Shiratsuyu

    Murata Manufacturing

  • Ismaila Dabo

    Pennsylvania State University, Department of Materials Science and Engineering, The Pennsylvania State University, Material Science and Engineering, Pennsylvania State University, The Pennsylvania State University

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• Understanding water/silicon carbide interfaces using first principle simulations

  ORAL

  March 3, 2020, 2:39 PM – March 3, 2020, 2:51 PM

  Presenters

  • Filippo Savazzi

    Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino

  Authors

  • Filippo Savazzi

    Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino

  • Giancarlo Cicero

    Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino

  • Marco Govoni

    Materials Science Division, Argonne National Laboratory, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Argonne National Laboratory, Argonne National Lab, Argonne Natl Lab

  • 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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• Continuum models to handle electrolyte solutions effects in first-principles simulations of materials

  ORAL

  March 3, 2020, 2:51 PM – March 3, 2020, 3:03 PM

  Presenters

  • Oliviero Andreussi

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

  Authors

  • Oliviero Andreussi

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

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• Engineering Trimetallic Core-shell Nanoclusters for CO₂Electro-reduction at Low Overpotentials

  ORAL

  March 3, 2020, 3:03 PM – March 3, 2020, 3:15 PM

  Presenters

  • Rafia Ahmad

    King Abdullah Univ of Sci & Tech (KAUST)

  Authors

  • Rafia Ahmad

    King Abdullah Univ of Sci & Tech (KAUST)

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• Adsorption of small gas molecules on a single Pt atom supported by pristine graphene: diffusion Monte Carlo study

  ORAL

  March 3, 2020, 3:15 PM – March 3, 2020, 3:27 PM

  Presenters

  • Jeonghwan Ahn

    KonKuk Univ

  Authors

  • Jeonghwan Ahn

    KonKuk Univ

  • Iue gyun Hong

    KonKuk Univ

  • Hyeondeok Shin

    Argonne Natl Lab, Computational Science Division, Argonne National Laboratory

  • Anouar Benali

    Computational Science Division, Argonne National Laboratory, Argonne Natl Lab

  • Yongkyung Kwon

    KonKuk Univ

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• Morphological stability of electrodeposition through a viscoelastic coating

  ORAL

  March 3, 2020, 3:27 PM – March 3, 2020, 3:39 PM

  Presenters

  • Paul Rudnicki

    Stanford Univ

  Authors

  • Paul Rudnicki

    Stanford Univ

  • Xian Kong

    Stanford Univ

  • Jian Qin

    Department of Chemical Engineering,, Stanford University, Stanford Univ, Stanford University

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• Field-Aware Interfaces in Continuum Solvation

  ORAL

  March 3, 2020, 3:39 PM – March 3, 2020, 3:51 PM

  Presenters

  • Matthew Truscott

    Univ of North Texas

  Authors

  • Matthew Truscott

    Univ of North Texas

  • Oliviero Andreussi

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

  View abstract →