Advances in Simulation and Modeling of Liquid Solutions and Solid–Liquid Interfaces 2

Presentations

• Annabella Selloni Aqueous Solutions – Metal Oxide Interfaces from Machine Learning Molecular Dynamics

  Invited-In-person · Invited

  March 17, 2026, 3:30 PM – March 17, 2026, 4:06 PM

  Publication: [1] C. Zhang et al., Nature Commun., 15, 10270 (2024).
  [2] C. Zhang el al, Proc. Nat. Acad. Sci. 122, e2505929122 (2025)
  [3] A.S. Raman and A. Selloni, Angew. Chem. e202507721(2025)

  Presenters

  • Annabella Selloni

    • Princeton University

  Authors

  • Annabella Selloni

    • Princeton University

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• Methanol at Water-TiO₂ Interfaces: Free Energies of Water and Methanol Dissociation

  Oral-In-person

  March 17, 2026, 4:06 PM – March 17, 2026, 4:18 PM

  Presenters

  • Sanghyun Park

    • Princeton University

  Authors

  • Sanghyun Park

    • Princeton University

  • Abhinav Raman

  • Annabella Selloni

    • Princeton University

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• Water dehydrogenation reaction at the anatase TiO₂–water interface under photocatalytic operating conditions

  Oral-In-person

  March 17, 2026, 4:18 PM – March 17, 2026, 4:30 PM

  Presenters

  • Giorgio Palermo

    • Federal Institute of Technology (EPFL)

  Authors

  • Giorgio Palermo

    • Federal Institute of Technology (EPFL)

  • Yong-Bin Zhuang

  • Alfredo Pasquarello

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• Facet-dependent structure and dissociation of water at pristine IrO₂/water interfaces

  Oral-In-person

  March 17, 2026, 4:30 PM – March 17, 2026, 4:42 PM

  Publication: J. Chem. Phys. in revision

  Presenters

  • Feiteng Wang

    • University of California, Santa Cruz

  Authors

  • Feiteng Wang

    • University of California, Santa Cruz

  • Alexandra Zagalskaya

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory

  • Marcos Andrade

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• Computational study of amorphous In₂O₃ photo-electrodes

  Oral-In-person

  March 17, 2026, 4:42 PM – March 17, 2026, 4:54 PM

  Presenters

  • Matthew Bousquet

    • University of Chicago

  Authors

  • Matthew Bousquet

    • University of Chicago

  • Giulia Galli

    • University of Chicago

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• Density Functional Theory Insights on the Electroreduction of Carbon Dioxide on Gold without Metal or Organic Cations

  Oral-In-person

  March 17, 2026, 4:54 PM – March 17, 2026, 5:06 PM

  Publication: ACS Catal. 2025, 15, 13, 11452–11462

  Presenters

  • Ciarán O'Brien

    • University of Liverpool / UKRI STFC

  Authors

  • Hansaem Jang

  • Ciarán O'Brien

    • University of Liverpool / UKRI STFC

  • Nathaniel Hill

  • Adrian Gardner

  • Ivan Scivetti

  • Gilberto Teobaldi

    • Science and Technology Facilities Council UKRI

  • Alexander Cowan

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• Atomistic Insights on Effect of Thermal Gradient on Solid-Melt Interfacial Properties of Al-4.5 at.% Cu

  Oral-In-person · Withdrawn

  March 17, 2026, 5:06 PM – March 17, 2026, 5:18 PM

  Presenters

  • Amrutdyuti Swamy

    • New Mexico Institute of Mining & Technology

  Authors

  • Amrutdyuti Swamy

    • New Mexico Institute of Mining & Technology

  • Pabitra Choudhury

    • New Mexico Institute of Mining and Technology

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• Constant Potential Molecular Dynamics for Electrochemical Interface

  Oral-In-person

  March 17, 2026, 5:18 PM – March 17, 2026, 5:30 PM

  Presenters

  • Yuanyue Liu

    • University of Texas at Austin

  Authors

  • Yuanyue Liu

    • University of Texas at Austin

  • Ruoyu Wang

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• Many-Body Perturbation Theory with Generalized Poisson Equation for Solid-Liquid Interfaces

  Oral-In-person

  March 17, 2026, 5:30 PM – March 17, 2026, 5:42 PM

  Presenters

  • Sejun Kim

    • Caltech

  Authors

  • Sejun Kim

    • Caltech

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• Calculation of Li metal - solvent interactions under an applied potential

  Oral-In-person

  March 17, 2026, 5:42 PM – March 17, 2026, 5:54 PM

  Presenters

  • Alex Smith

    • Columbia University

  Authors

  • Alex Smith

    • Columbia University

  • Zachary Goldsmith

  • Richard Friesner

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• Sampling of grand canonical activation free energy in hydrogen evolution reaction

  Oral-In-person

  March 17, 2026, 5:54 PM – March 17, 2026, 6:06 PM

  Presenters

  • Talat Rahman

    • University of Central Florida

  Authors

  • Theodoros Panagiotakopoulos

    • University of Central Florida

  • Duy Le

    • University of Central Florida

  • Talat Rahman

    • University of Central Florida

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• Exploring the Possibility of Proton-Coupled Electron Transfer at Catalyst–Semiconductor Interfaces with Real-Time NEO-TDDFT

  Oral-In-person

  March 17, 2026, 6:06 PM – March 17, 2026, 6:18 PM

  Presenters

  • Thomas Carney

    • University of North Carolina at Chapel Hill

  Authors

  • Thomas Carney

    • University of North Carolina at Chapel Hill

  • Jianhang Xu

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill

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