Hydrogen Bonding Interactions and Dynamics: Advanced Experimental and Theoretical Methods

FOCUS · M25 · ID: 2154562

Presentations

  • Impact of Hydrogen Bonding on Proton-Coupled Electron Transfer

    ORAL · Invited

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    Publication: M. T. Huynh, S. J. Mora, M. Villalba, M. E. Tejeda-Ferrari, P. A. Liddell, B. R. Cherry, A.-L. Teillout, C. W. Machan, C. P. Kubiak, D. Gust, T. A. Moore, S. Hammes-Schiffer, and A. L. Moore, "Concerted one-electron two-proton transfer processes in models inspired by the Tyr-His couple of photosystem II," ACS Cent. Sci. 3, 372-380 (2017).
    G. A. Parada, Z. K. Goldsmith, S. Kolmar, B. P. Rimgard, B. Q. Mercado, L. Hammarström, S. Hammes-Schiffer, and J. M. Mayer, "Concerted proton-electron transfer reactions in the Marcus inverted region," Science 364, 471-475 (2019).
    J. J. Goings and S. Hammes-Schiffer, "Nonequilibrium dynamics of proton-coupled electron transfer in proton wires: Concerted but asynchronous mechanisms," ACS Cent. Sci. 6, 1594-1601 (2020).
    B. P. Rimgard, Z. Tao, G. A. Parada, L. F. Cotter, S. Hammes-Schiffer, J. M. Mayer, and L. Hammarström, "Proton-coupled energy transfer in molecular triads," Science 377, 742-747 (2022).

    Presenters

    • Sharon Hammes-Schiffer

      Princeton University

    Authors

    • Sharon Hammes-Schiffer

      Princeton University

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  • Investigating H Atom Transfer Dynamics in β-Diketones Using Ultrafast Infrared Spectroscopies

    ORAL

    –

    Publication: Investigating Intramolecular H Atom Transfer Dynamics in β-diketones with Ultrafast Infrared Spectroscopies and Theoretical Modeling"
    JPCA, submitted.

    Presenters

    • Valerie Winkler

      Washington University in Saint Louis

    Authors

    • Valerie Winkler

      Washington University in Saint Louis

    • Jessika Dean

      Washington University in Saint Louis

    • Mark Boyer

      University of Wisconsin - Madison, University of Wisconsin, University of Wisconsin-Madison

    • Edwin Sibert

      University of Wisconsin - Madison, University of Wisconsin, University of Wisconsin-Madison

    • Joseph Fournier

      Washington University in Saint Louis

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  • Dynamic aspects of configurational changes in the structure of protonated water clusters in acetonitrile

    ORAL

    –

    Publication: 1. Eve Kozari, Mark Sigalov, Dina Pines, Benjamin P. Fingerhut, and Ehud Pines, Infrared and NMR spectroscopic fingerprints of the asymmetric H7+O3 complex in solution, ChemPhysChem 2021, 22, 716 –725 Article doi.org/10.1002/cphc.202001046
    Front Cover DOI: 10.1002/cphc.202100230

    2. Maria Ekimova, Carlo Kleine, Jan Ludwig, Miguel Ochmann, Thomas E. G. Agrenius, Eve Kozari, Dina Pines, Ehud Pines, Nils Huse, Philippe Wernet, Michael Odelius, Erik T. J. Nibbering, From Local Covalent Bonding to Extended Electric Field Interactions in Proton Hydration
    Angewandte Chemie International Edition 61 (46), e202211066 (2022).
    DOI: 10.1002/anie.202211066

    3. Eve Kozari, Mark Sigalov, Dina Pines, Prof. Ehud Pines, Nature of the hydrated proton and formation constants of protonated water clusters in acetonitrile, to be submitted.

    Presenters

    • Ehud Pines

      Ben-Gurion University of the Negev

    Authors

    • Ehud Pines

      Ben-Gurion University of the Negev

    • Dina Pines

      Ben-Gurion University of the Negev

    • Eve Kozari

      Ben-Gurion University of the Negev

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  • Constrained nuclear-electronic orbital (CNEO) framework for accurate and efficient simulations of hydrogen bonded systems

    ORAL · Invited

    –

    Publication: JCP. 2020, 152, 084107
    JCP. 2020, 153, 074106
    JCP. 2021, 154, 244110
    JACS. 2022, 144, 4039
    JPCL. 2023, 14, 279
    JCP. 2023, 158, 231101
    JPCA. 2023, 127, 5491

    Presenters

    • Yang Yang

      Wisconsin, University of Wisconsin - Madison

    Authors

    • Yang Yang

      Wisconsin, University of Wisconsin - Madison

    View abstract →