Advances in Simulation and Modeling of Liquid Solutions and Solid–Liquid Interfaces 1

Presentations

• From the chemistry of solvated electrons to classical fields at the mesoscale

  Invited-In-person · Invited

  March 17, 2026, 12:00 PM – March 17, 2026, 12:36 PM

  Presenters

  • Roberto Car

    • Princeton University

  Authors

  • Roberto Car

    • Princeton University

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• Nuclear Quantum Effects on the Dielectric Properties of Water from Machine-Learning-Accelerated Path-Integral Molecular Dynamics

  Oral-In-person

  March 17, 2026, 12:36 PM – March 17, 2026, 12:48 PM

  Presenters

  • Kehan Cai

    • Princeton University

  Authors

  • Kehan Cai

    • Princeton University

  • Roberto Car

    • Princeton University

  • Xifan Wu

    • Temple University

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• A Machine Learning Model for the Chemistry of a Solvated Electron

  Oral-In-person

  March 17, 2026, 12:48 PM – March 17, 2026, 1:00 PM

  Presenters

  • Ruiqi Gao

    • Princeton University

  Authors

  • Ruiqi Gao

    • Princeton University

  • Pinchen Xie

    • Lawrence Berkeley National Lab

  • Roberto Car

    • Princeton University

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• Interfaces between water and semiconductors from first principles

  Invited-In-person · Invited

  March 17, 2026, 1:00 PM – March 17, 2026, 1:36 PM

  Publication: [1] Raman Spectra of Electrified Si-Water Interfaces: First Principles Simulations, Zifan Ye et al. J. Phys. Chem. Lett. 15, 51-68 (2024).
  [2] e.g. p-Type BiVO4 for Solar O2 Reduction to H2O2, Daye Seo*, Vrindaa Somjit* et al. J. Am. Chem. Soc. 147, 3261–3273 (2025)
  [3] Unlocking Mesoscopic Disorder in Graphitic Carbon with Spectroelectrochemistry, Ry Papadopoulos*, Benjamin Masters*, Arpan Kundu* et al. Angew. Chem. Int. Ed. e202420680 (2025).
  [4] Effects of solvation and temperature on the energetics of BiVO4 surfaces with varying composition for solar water splitting, Giacomo Melani et al. ACS Energy Lett. 9, 5166-5171 (2024).
  [5] Impact of the Atomic Structure at the BiVO4/TiO2 Interface on the Electronic Properties and Performance of BiVO4/TiO2 Photoanodes, Dae Han Wi*, Kana Ishisone*, et al. J. Am. Chem. Soc. 147, 34, 30851–30862 (2025).
  [6] Probing aqueous interfaces with spin defects, Alfonso Castillo, Gustavo R. Perez-Lemus, Mykyta Onizhuk, and Giulia Galli Submitted, JCP 2025 (accepted).

  Presenters

  • Giulia Galli

    • University of Chicago

  Authors

  • Giulia Galli

    • University of Chicago

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• Ion transport in carbon nanotube porins with a pH-switchable entrance gate

  Oral-In-person

  March 17, 2026, 1:36 PM – March 17, 2026, 1:48 PM

  Presenters

  • Margaret Berrens

    • Lawrence Livermore National Laboratory

  Authors

  • Margaret Berrens

    • Lawrence Livermore National Laboratory

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory

  • Marcos Calegari Andrade

    • University of California, Santa Cruz

  • Aleksandr Noy

    • Lawrence Livermore National Laboratory

  • Golam Azom

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•  First-Principles Study of the Optical Dielectric Constant in Nanoconfined Water

  Oral-In-person

  March 17, 2026, 1:48 PM – March 17, 2026, 2:00 PM

  Publication: https://arxiv.org/abs/2506.23003

  Presenters

  • Marivi Fernandez-Serra

    • Stony Brook University

  Authors

  • Marivi Fernandez-Serra

    • Stony Brook University

  • Anthony Mannino

    • Stony Brook University (SUNY)

  • Pablo Ordejon

    • Catalan Institute of Nanoscience and Nanotechnology - ICN2

  • Graciele Arvelos

    • Institute of Theoretical Physics

  • Alexandre Rocha

    • Instituto de Fisica Teorica - UNESP

  • Luana Pedroza

    • Institute of Physics - University of Sao Paulo

  • Kedarsh Kaushik

    • Stony Brook University (SUNY)

  • Emilio Artacho

    • Univ of Cambridge

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• Transfer-Learned Machine-Learning Potentials with Embedded Correlated Wavefunction Accuracy for Ca²⁺–CO₃²⁻ Ion Pairing in Aqueous Solution

  Oral-In-person

  March 17, 2026, 2:00 PM – March 17, 2026, 2:12 PM

  Presenters

  • Xuezhi Bian

    • Princeton University

  Authors

  • Xuezhi Bian

    • Princeton University

  • Emily Carter

    • Princeton University

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• Modeling Solvation and Dehydration Mechanisms of Lanthanide Ions Using Machine Learning Potentials

  Oral-In-person

  March 17, 2026, 2:12 PM – March 17, 2026, 2:24 PM

  Presenters

  • Kien Nguyen-Cong

    • Lawrence Livermore National Laboratory

  Authors

  • Kien Nguyen-Cong

    • Lawrence Livermore National Laboratory

  • Fikret Aydin

    • Lawrence Livermore National Laboratory

  • Alex Noy

  • Anh Pham

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• Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-Bond Network

  Oral-In-person

  March 17, 2026, 2:24 PM – March 17, 2026, 2:36 PM

  Publication: Phys. Rev. X 15, 011048 (2025)

  Presenters

  • Fujie Tang

    • Xiamen University

  Authors

  • Fujie Tang

    • Xiamen University

  • Boying Huang

    • Xiamen University

  • Diana Qiu

    • Yale University

  • Xifan Wu

    • Temple University

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• X-ray Absorption Spectral Signatures of Molecular Environments in Liquid Water, Crystalline and Amorphous Ice

  Oral-In-person

  March 17, 2026, 2:36 PM – March 17, 2026, 2:48 PM

  Presenters

  • Yupei Zhang

    • Temple University

  Authors

  • Yupei Zhang

    • Temple University

  • Ryan Szukalo

    • Chemical & Biological Engineering Princeton University

  • Pablo Debenedetti

    • Princeton University

  • Xifan Wu

    • Temple University

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• Optical Spectroscopic Signatures of Hydrogen-Bond Ordering in Two-Dimensional Water

  Oral-In-person

  March 17, 2026, 2:48 PM – March 17, 2026, 3:00 PM

  Presenters

  • Boying Huang

    • Xiamen University

  Authors

  • Boying Huang

    • Xiamen University

  • Fujie Tang

    • Xiamen University

  • Jun Cheng

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