Hydrogen Bonding Interactions and Dynamics: Water and Aqueous Systems

FOCUS · S25 · ID: 2154564

Presentations

  • Probing the Primary Solvation Shell of Hydroxide and Observing Spin-Orbit Excited Dipole-Bound Resonances Using Cryogenic Photoelectron Spectroscopy Xue-Bin Wang

    ORAL · Invited

    –

    Publication: Wenjin Cao, Hui Wen, Sotiris S Xantheas, Xue-Bin Wang "The primary gas phase hydration shell of hydroxide", Sci. Adv.9, eadf4309(2023)
    Wenjin Cao, Hanhui Zhang, Qinqin Yuan, Xiaoguo Zhou, Steven R Kass, Xue-Bin Wang, "Observation and Exploitation of Spin–Orbit Excited Dipole-Bound States in Ion–Molecule Clusters", The Journal of Physical Chemistry Letters, 2021, 12, 11022-11028

    Presenters

    • Xue-Bin Wang

      Pacific Northwest Natl Lab

    Authors

    • Xue-Bin Wang

      Pacific Northwest Natl Lab

    View abstract →

  • Hydrogen-bonding structure and dynamics in metal-organic frameworks for water harvesting

    ORAL

    –

    Publication: Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites, A.J. Rieth, K.M. Hunter, M. Dinča, F. Paesani, Nat. Commun. 10, 4771 (2019)
    Simulation meets experiment: Unraveling the properties of water in metal-organic frameworks through vibrational spectroscopy, K.M. Hunter, J.C. Wagner, M. Kalaj, S.M Cohen, W. Xiong, F. Paesani. J. Phys. Chem. C 125, 12451 (2021)
    Water capture mechanisms at zeolitic imidazolate framework interfaces, J.C. Wagner, K.M. Hunter, F. Paesani, W. Xiong. J. Am. Chem. Soc. 143, 21189 (2021)
    Structure and thermodynamics of water adsorption in NU-1500-Cr, C.-H. Ho, M.L. Valentine, Z. Chen, H. Xie, O.K. Farha, W. Xiong, F. Paesani, Commun. Chem. 6, 70 (2023)
    Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal–Organic Frameworks, C.-H. Ho, F. Paesani, ACS Appl. Mater. Interfaces 15, 41 (2023)

    Presenters

    • Ching-Hwa Ho

      University of California, San Diego

    Authors

    • Francesco Paesani

      University of California, San Diego

    • Ching-Hwa Ho

      University of California, San Diego

    • Hilliary O Frank

      University of California, San Diego

    View abstract →

  • Combined Classical and AIMD Simulations for Understanding the Extraction Mechanism of Li/Na/K Ions Using p-toluene Sulfonate/4-(trifluoromethyl) Benzene Sulfonate in Aqueous Medium

    ORAL

    –

    Publication: Planned paper: Combined Classical and AIMD Simulations for Understanding the Extraction Mechanism of Li/Na/K Ions Using p-toluene Sulfonate/4-(trifluoromethyl) Benzene Sulfonate in Aqueous Medium

    Presenters

    • Akshay Malik

      University of Wisconsin Madison

    Authors

    • Akshay Malik

      University of Wisconsin Madison

    • Arun Yethiraj

      University of Wisconsin-Madison, Department of Chemistry, University of Wisconsin-Madison

    View abstract →

  • Tensor Sensitivity and long-range Coulomb interactions improve the accuracy and extensibility of Machine Learning Potentials

    ORAL

    –

    Presenters

    • Sakib Matin

      Los Alamos National Laboratory (LANL), Los Alamos National Laboratory

    Authors

    • Sakib Matin

      Los Alamos National Laboratory (LANL), Los Alamos National Laboratory

    • Bowen Han

      Oak Ridge National Laboratory, Oak Ridge National Lab

    • Justin Smith

      Nvidia

    • Alice Allen

      Los Alamos National Laboratory

    • Nicholas E Lubbers

      Los Alamos National Laboratory

    • Adela Habib

      Los Alamos National Laboratory

    • Nikita Fedik

      Los Alamos National Laboratory

    • Xinyang Li

      Los Alamos National Laboratory

    • Richard A Messerly

      Los Alamos National Laboratory

    • Ben T Nebgen

      Los Alamos Natl Lab

    • Ying Wai Li

      Los Alamos National Laboratory, los alamos national laboratory

    • Sergei Tretiak

      Los Alamos National Laboratory

    • Kipton Barros

      Los Alamos Natl Lab, Los Alamos National Laboratory

    View abstract →

  • Structure and Dynamics of Water Ice Ih

    ORAL

    –

    Presenters

    • Tianran Chen

      University of Tennessee, Knoxville

    Authors

    • Tianran Chen

      University of Tennessee, Knoxville

    • David A Tennant

      the University of Tennessee at Knoxville, Oak Ridge National Lab, University of Tennessee, Knoxville, University of Tennessee

    View abstract →

  • What is medium-density amorphous ice?

    ORAL

    –

    Publication: Manuscript in preparation. "What is medium-density amorphous ice?" is currently in the writing and data analysis phase.

    Presenters

    • Ingrid de Almeida Ribeiro

      The University of Utah

    Authors

    • Ingrid de Almeida Ribeiro

      The University of Utah

    • Debdas Dhabal

      The University of Utah

    • Suvo Banik

      University of Illinois; Argonne National Laboratory, University of Illinois at Chicago

    • Arnab Neogi

      University of Illinois; Argonne National Laboratory

    • Subramanian K Sankaranarayanan

      University of Illinois, Argonne National

    • Valeria Molinero

      The University of Utah

    View abstract →

  • A Continuum of Amorphous Ices between Low- and High-Density Amorphous Ice

    ORAL

    –

    Presenters

    • Nicolas Giovambattista

      The City University of New York, Brooklyn College, Brooklyn College of the City University of New York

    Authors

    • Nicolas Giovambattista

      The City University of New York, Brooklyn College, Brooklyn College of the City University of New York

    • Ali H Eltareb

      The City University of New York, Graduate Center, CUNY Graduate Center

    • Gustavo Lopez

      The City University of New York, Lehman College, Lehman College of the City University of New York, Lehman College, CUNY-Lehman College, CUNY-Lehman College CUNY-Lehman College

    View abstract →