Modeling the Electrochemical Interface and Aqueous Solutions II

Presentations

• Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

  ORAL · Invited

  March 18, 2022, 9:00 AM – March 18, 2022, 9:36 AM

  Presenters

  • Stephen Weitzner

    llnl, Lawrence Livermore Natl Lab

  Authors

  • Stephen Weitzner

    llnl, Lawrence Livermore Natl Lab

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• Vapor-Liquid Interface in Ionic Fluids

  ORAL

  March 18, 2022, 9:36 AM – March 18, 2022, 9:48 AM

  Presenters

  • Nikhil Agrawal

    University of California, Berkeley

  Authors

  • Nikhil Agrawal

    University of California, Berkeley

  • Rui Wang

    University of California, Berkeley, University of California, Berkeley; Lawrence Berkeley National Laboratory

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• Alkaline ORR Pathway on Spinel Electrocatalysts Revealed Through Joint Density-Functional Theory

  ORAL

  March 18, 2022, 9:48 AM – March 18, 2022, 10:00 AM

  Presenters

  • Colin R Bundschu

    Cornell University

  Authors

  • Colin R Bundschu

    Cornell University

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• Predicting the redox potentials of lithium polysulfides from first principles

  ORAL

  March 18, 2022, 10:00 AM – March 18, 2022, 10:12 AM

  Presenters

  • Cierra A Chandler

    Pennsylvania State University

  Authors

  • Cierra A Chandler

    Pennsylvania State University

  • Ismaila Dabo

    Pennsylvania State University

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• Predicting Solid-Liquid Interfaces with Joint Density Functional Theory (JDFT)

  ORAL

  March 18, 2022, 10:12 AM – March 18, 2022, 10:24 AM

  Presenters

  • harrison j gardner

    James Madison University

  Authors

  • harrison j gardner

    James Madison University

  • Kendra L Letchworth-Weaver

    James Madison University

  • Ravishankar Sundararaman

    Rensselaer Polytechnic Institute

  • Tomas A Arias

    Cornell University, Physics, Cornell University

  • Shai Vardeny

    Argonne National Laboratory, Department of physics, University of Utah, Los Alamos National Laboratory

  • Shai Vardeny

    Argonne National Laboratory, Department of physics, University of Utah, Los Alamos National Laboratory

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• First-Principles Assessment of Alkali and Alkaline-Earth p-Block Ternary Oxides for Photocatalytic Water Splitting

  ORAL

  March 18, 2022, 10:24 AM – March 18, 2022, 10:36 AM

  Presenters

  • Nicole Hall

    Pennsylvania State University

  Authors

  • Nicole Hall

    Pennsylvania State University

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• Polarizable embedding with a transferable H₂O potential energy function

  ORAL

  March 18, 2022, 10:36 AM – March 18, 2022, 10:48 AM

  Publication: 1. A. Dohn, E. Ö. Jónsson, G. Levi, J. Mortensen, O. Lopez-Acevedo, K. Thygesen, K. Jacobsen, J. Ulstrup, N. Henriksen, K. Møller, H. Jónsson, J. Chem. Theory Comput., 13, 6010-6022 (2017)<br>2. E. Batista, S. Xantheas, H. Jónsson, J. Chem. Phys., 109, 4546-4551 (1998)<br>3. E. Ö. Jónsson, A. Dohn, H. Jónsson, J. Chem. Theory Comput., 15, 6562-6577 (2019)<br>4. A. Dohn, E. Ö. Jónsson, H. Jónsson, J. Chem. Theory Comput., 15, 6578-6587 (2019)<br>5. K. Wikfeldt, E. Batista, F. Vila, H. Jónsson, Phys. Chem. Chem. Phys., 15, 16542 (2013)<br>6. E. Ö. Jónsson, S. Rasti, M. Galynska, J. Meyer & H. Jónsson; submitted JCTC, arXiv:2007.06090, 2021<br>7. B. Kirchhoff, E. Ö. Jónsson, A. O. Dohn, T. Jacob, and H. Jónsson, J. Chem. Theory Comput. 17, 5863 (2021)

  Presenters

  • Elvar Ö Jónsson

    Univ of Iceland

  Authors

  • Elvar Ö Jónsson

    Univ of Iceland

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• Quantum chemical study of correlated motion in salt/water electrolytes

  ORAL

  March 18, 2022, 10:48 AM – March 18, 2022, 11:00 AM

  Presenters

  • Rabi Khanal

    Oak Ridge National Laboratory

  Authors

  • Rabi Khanal

    Oak Ridge National Laboratory

  • Stephan Irle

    Oak Ridge National Laboratory, Oak Ridge National Lab

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• Non-equilibrium Electrochemical Phase Diagrams with Automatic Differentiation

  ORAL

  March 18, 2022, 11:00 AM – March 18, 2022, 11:12 AM

  Publication: 1) https://aip.scitation.org/doi/abs/10.1063/5.0023611<br>2) second publication planned

  Presenters

  • Rachel Kurchin

    Carnegie Mellon University, Carnegie Mellon

  Authors

  • Rachel Kurchin

    Carnegie Mellon University, Carnegie Mellon

  • Dhairya Gandhi

    Julia Computing

  • Venkat Viswanathan

    Carnegie Mellon Univ, Carnegie Mellon University

  View abstract →