Advances in Modeling Chemical Dynamics at Molecule-Metal Interfaces

Presentations

• Invited: Understanding the Photoinduced Reaction Dynamics of CO on Metal Surfaces with Neural Networks Potentials

  ORAL · Invited

  March 20, 2025, 2:30 PM – March 20, 2025, 3:06 PM

  Publication: - M. Alducin, N. Camillone, S.-Y. Hong, J. I. Juaristi, Phys. Rev. Lett., 123, 246802 (2019).<br>- A. Tetenoire et al. J. Phys. Chem Lett. 13, 8516 (2022).<br>- A. Serrano Jiménez et al., J. Chem. Theory Comput. 17, 4648 (2021).<br>- A. S. Muzas et al., J. Phys. Chem Lett. 15, 2587 (2024).<br>- I. Žugec et al., J. Amer. Chem. Soc. Au, 4, 1997 (2024).

  Presenters

  • Maite Alducin

    Centro de Física de Materiales CFM, Donostia-San Sebastian

  Authors

  • Maite Alducin

    Centro de Física de Materiales CFM, Donostia-San Sebastian

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• Interfacial fluxionality in electrocatalysis: in and out of equilibrium

  ORAL

  March 20, 2025, 3:06 PM – March 20, 2025, 3:18 PM

  Publication: [1] Z. Zhang, T. Masubuchi, P. Sautet, A. N. Alexandrova, Angew. Chem. 62, e2-2218210 (2023)<br>[2] J. Munarriz, Z. Zhang, P. Sautet, A. N. Alexandrova, ACS Catal. 12, 14517-14526 (2022)<br>[3] B. Zandkarimi, A. N. Alexandrova, J. Phys. Chem. Lett. 10, 460-467 (2019)<br>[4] Z. Zhang, B. Zandkarimi, J. Munarriz, C. E. Dickerson, A. N. Alexandrova, ChemCatChem 14, e202200345 (2022)<br>[5] Z. Zhang, Z. Wei, P. Sautet, A. N. Alexandrova, J. Am. Chem. Soc. 144, 19284-19293 (2022)<br>[6] Z. Zhang, W. Gee, P. Sautet, A. N. Alexandrova, A. N. J. Am. Chem. Soc., 146, 16119-16127 (2024)

  Presenters

  • Anastassia Alexandrova

    University of California, Los Angeles, UCLA

  Authors

  • Anastassia Alexandrova

    University of California, Los Angeles, UCLA

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• Electron transfer dynamics at electrode interfaces via a straightforward semiclassical fermionic mapping approach

  ORAL

  March 20, 2025, 3:18 PM – March 20, 2025, 3:30 PM

  Publication: J. Chem. Phys. 159, 014109 (2023)

  Presenters

  • Joseph Kelly

    Stanford University

  Authors

  • Joseph Kelly

    Stanford University

  • Thomas E Markland

    Stanford University

  • Kenneth A Jung

    Stanford University

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• Multiscale Simmulations for Catalysis at Strongly Ionized Nanoparticle Surfaces

  ORAL

  March 20, 2025, 3:30 PM – March 20, 2025, 3:42 PM

  Publication: <br>

  Presenters

  • Thomas M Linker

    Stanford University, SLAC

  Authors

  • Thomas M Linker

    Stanford University, SLAC

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• Machine-learning-accelerated nonadiabatic dynamics at metal surfaces

  ORAL · Invited

  March 20, 2025, 3:42 PM – March 20, 2025, 4:18 PM

  Publication: G Meng, J Gardner, N Hertl, W Dou, RJ Maurer, B Jiang, Physical Review Letters 133, 036203<br>M Sachs, WG Stark, RJ Maurer, C Ortner, arXiv:2407.13935<br>Riley J Preston, Yaling Ke, Samuel L Rudge, Nils Hertl, Raffaele Borrelli, Reinhard J Maurer, Michael Thoss, arXiv:2410.05142<br>CL Box, N Hertl, RJ Maurer, arXiv:2408.12949

  Presenters

  • Reinhard Maurer

    University of Warwick

  Authors

  • Reinhard Maurer

    University of Warwick

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• Anomalous Diffusion of Metal Atoms on Oxide Surfaces: A Machine Learning Molecular Dynamics Study of Pt₁/TiO₂

  ORAL

  March 20, 2025, 4:18 PM – March 20, 2025, 4:30 PM

  Publication: Planned submission

  Presenters

  • Shaama Mallikarjun Sharada

    University of Southern California

  Authors

  • Shaama Mallikarjun Sharada

    University of Southern California

  • Usama Saleem

    University of Southern California

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• Constrained CASSCF: Probing Charge-Transfer and Non-Adiabatic Dynamics at Ground State Cost

  ORAL

  March 20, 2025, 4:30 PM – March 20, 2025, 4:42 PM

  Publication: J. Chem. Phys. 2024, 160, 21, 214115<br>J. Chem. Theory Comput. 2024, 20, 20, 8960

  Presenters

  • Tian Qiu

    Princeton University

  Authors

  • Tian Qiu

    Princeton University

  • Joseph E Subotnik

    University of Pennsylvania

  • Xuezhi Bian

    University of Pennsylvania

  • Alok Kumar

    Princeton University

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• Abstract Withdrawn

  ORAL Withdrawn

  March 20, 2025, 4:42 PM – March 20, 2025, 4:54 PM

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• A Computational Study of Interfacial and Dynamical Effects in Thiol-Contacted Single-Molecule Junctions

  ORAL

  March 20, 2025, 4:54 PM – March 20, 2025, 5:06 PM

  Publication: [1]M. Curry, d. Landrie, A. Wunschel, and S. Roy, ChemRxiv (2024). <br>[2] d. Landrie, K. Reynolds, and S. Roy, manuscript in draft (2024).

  Presenters

  • Dakota Landrie

    University of Tennessee

  Authors

  • Dakota Landrie

    University of Tennessee

  • Matthew Curry

    University of Tennessee-Knoxville

  • Sharani Roy

    University of Tennessee-Knoxville

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• Nonadiabatic quantum dynamics of the reversible oxidation of Cu₅ clusters

  ORAL

  March 20, 2025, 5:06 PM – March 20, 2025, 5:18 PM

  Publication: Nonadiabatic quantum dynamics of the reversible oxidation of Cu5 clusters, Yeha Lee, Maria Pilar de Lara-Castells and Jiří J. L. Vaníček, in preparation.

  Presenters

  • Yeha Lee

    Ecole Polytechnique Federale de Lausanne

  Authors

  • Yeha Lee

    Ecole Polytechnique Federale de Lausanne

  • Maria P de Lara-Castells

    Consejo Superior de Investigaciones Científicas (CSIC)

  • Jiri J Vanicek

    Ecole Polytechnique Federale de Lausanne

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• Uncertainty in neural network potential predictions of interfacial dynamics

  ORAL

  March 20, 2025, 5:18 PM – March 20, 2025, 5:30 PM

  Presenters

  • Suman Bhasker Ranganath

    Stanford University

  Authors

  • Suman Bhasker Ranganath

    Stanford University

  • Filippo Balzaretti

    Stanford University

  • Johannes Voss

    SUNCAT Center, SLAC National Accelerator Laboratory, SLAC National Accelerator Laboratory

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