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Van Der Waals Interactions in Molecules, Materials, and Complex Environments II

FOCUS · G44 · ID: 355262

Presentations

  • Attracting Opposites: Promiscuous Ion-π Binding in the DNA Nucleobases

    ORAL

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    Presenters

    • Brian Ernst

      Department of Chemistry and Chemical Biology, Cornell University, Cornell University

    Authors

    • Brian Ernst

      Department of Chemistry and Chemical Biology, Cornell University, Cornell University

    • Ka Un Lao

      Cornell University

    • Andrew G. Sullivan

      Cornell University

    • Robert Distasio

      Department of Chemistry and Chemical Biology, Cornell University, Cornell University

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  • NENCI-2020: A Large Benchmark Non-Equilibrium Non-Covalent Interaction Database with Emphasis on the Repulsive Wall

    ORAL

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    Presenters

    • Zachary Sparrow

      Cornell University

    Authors

    • Zachary Sparrow

      Cornell University

    • Brian Ernst

      Department of Chemistry and Chemical Biology, Cornell University, Cornell University

    • Paul Joo

      Cornell University

    • Ka Un Lao

      Cornell University

    • Robert Distasio

      Department of Chemistry and Chemical Biology, Cornell University, Cornell University

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  • <i>Ab initio</i> evaluation of complexation energies for cyclodextrin–drug inclusion complexes

    ORAL

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    Presenters

    • Kenji Oqmhula

      Japan Adv Inst of Sci and Tech

    Authors

    • Kenji Oqmhula

      Japan Adv Inst of Sci and Tech

    • Kenta Hongo

      Research Center for Advanced Computing Infrastructure, JAIST, Japan Adv Inst of Sci and Tech

    • Ryo Maezono

      School of Information Science, JAIST, JAIST (Japan Advanced Institute of Science and Technology), Japan Adv Inst of Sci and Tech

    • Tom Ichibha

      Materials Science and Technology division, Oak Ridge National Laboratory, Physical Sciences Directorate, Oakridge National Laboratory, Japan Adv Inst of Sci and Tech

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  • Many-body dispersion effects and plasmonic correlations in the catalytic synchronization of a DNA-enzyme complex

    ORAL

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    Presenters

    • Matteo Gori

      Quantum Biology Laboratory, Howard University, Washington, DC

    Authors

    • Matteo Gori

      Quantum Biology Laboratory, Howard University, Washington, DC

    • Martin Stoehr

      Physics and Materials Science Reasearch Unit, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg

    • Alexandre Tkatchenko

      University of Luxembourg Limpertsberg, Physics and Materials Science Research Unit, University of Luxembourg, University of Luxembourg

    • Philip Kurian

      Quantum Biology Laboratory, Howard University, Washington, DC, Howard University

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  • Inversion Symmetry Breaking Probed by X-ray Absorption Spectroscopy in H-bonded Organic Ferroelectric Crystal

    ORAL

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    Presenters

    • Fujie Tang

      Temple University, Department of Physics, Temple University

    Authors

    • Fujie Tang

      Temple University, Department of Physics, Temple University

    • Xuanyuan Jiang

      University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska

    • Hsin-Yu Ko

      Cornell University, Department of Chemistry, Princeton University

    • Jianhang Xu

      Temple University, Department of Physics, Temple University

    • Mehmet Topsakal

      Center for Functional Nanomaterials, Brookhaven National Laboratory

    • Guanhua Hao

      University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska

    • Alpha T. N'Diaye

      Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab, Advanced Light Source, Lawrence Berkeley National Laboratory, Adv Light Source LBL

    • Peter A Dowben

      University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska, Physics and Astronomy, University of Nebraska - Lincoln

    • Deyu Lu

      Center for Functional Nanomaterials, Brookhaven National Laboratory

    • Xiaoshan Xu

      University of Nebraska - Lincoln, Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska, Department of Physics and Astronomy, University of Nebraska - Lincoln, Physics & Astronomy, University of Nebraska-Lincoln, Department of Physics and Astronomy, University of Nebraska

    • Xifan Wu

      Temple University, Department of Physics, Temple University

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  • van der Waals Phonons in Molecular Crystals

    ORAL

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    Presenters

    • Alexandre Tkatchenko

      Physics and Materials Science Reasearch Unit, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg, University of Luxembourg, University of Luxembourg Limpertsberg

    Authors

    • Somayeh Khazaei

      University of Luxembourg Limpertsberg

    • Alexandre Tkatchenko

      Physics and Materials Science Reasearch Unit, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg, University of Luxembourg, University of Luxembourg Limpertsberg

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  • First-principles studies of small molecule absorption kinetics in diamine-appended metal-organic frameworks

    ORAL

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    Presenters

    • Alex Smith

      University of Chicago, University of California, Berkeley

    Authors

    • Alex Smith

      University of Chicago, University of California, Berkeley

    • Jeffrey B Neaton

      Lawrence Berkeley National Laboratory, Physics, UC Berkeley, Kavli Energy Nanoscience Institute at Berkeley, Physics, University of California, Berkeley, Department of Physics, University of California, Berkeley, University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley, University of California, Berkeley, Lawrence Berkeley National Lab

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  • Reproducibility of Molecular Adsorption Potential Energy Surfaces

    ORAL

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    Presenters

    • Lukas Hörmann

      Institute of Solid State Physics, Graz University of Technology

    Authors

    • Lukas Hörmann

      Institute of Solid State Physics, Graz University of Technology

    • Andreas Jeindl

      Institute for Solid State Physics, TU Graz, Institute of Solid State Physics, Graz University of Technology

    • Oliver T. Hofmann

      Institute for Solid State Physics, TU Graz, Institute of Solid State Physics, Graz University of Technology

    View abstract →