Van Der Waals Interactions in Molecules, Materials, and Complex Environments II
FOCUS · G44 · ID: 355262
Presentations
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The Role of Correlation Effects in Non-Valence Anions
Invited
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Presenters
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Kenneth Jordan
- Univ of Pittsburgh
Authors
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Kenneth Jordan
- Univ of Pittsburgh
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Shiv Upadhyay
- Univ of Pittsburgh
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Arailym Kairalapova
- Univ of Pittsburgh
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Attracting Opposites: Promiscuous Ion-π Binding in the DNA Nucleobases
ORAL
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Presenters
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Brian Ernst
- Department of Chemistry and Chemical Biology, Cornell University
- Cornell University
Authors
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Brian Ernst
- Department of Chemistry and Chemical Biology, Cornell University
- Cornell University
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Ka Un Lao
- Cornell University
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Andrew G. Sullivan
- Cornell University
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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
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Zachary Sparrow
- Cornell University
Authors
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Zachary Sparrow
- Cornell University
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Brian Ernst
- Department of Chemistry and Chemical Biology, Cornell University
- Cornell University
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Paul Joo
- Cornell University
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Ka Un Lao
- Cornell University
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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
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Kenji Oqmhula
- Japan Adv Inst of Sci and Tech
Authors
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Kenji Oqmhula
- Japan Adv Inst of Sci and Tech
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Kenta Hongo
- Research Center for Advanced Computing Infrastructure, JAIST
- Japan Adv Inst of Sci and Tech
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Ryo Maezono
- School of Information Science, JAIST
- JAIST (Japan Advanced Institute of Science and Technology)
- Japan Adv Inst of Sci and Tech
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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
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Matteo Gori
- Quantum Biology Laboratory, Howard University, Washington, DC
Authors
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Matteo Gori
- Quantum Biology Laboratory, Howard University, Washington, DC
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Martin Stoehr
- Physics and Materials Science Reasearch Unit, University of Luxembourg
- Physics and Materials Science Research Unit, University of Luxembourg
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Alexandre Tkatchenko
- University of Luxembourg Limpertsberg
- Physics and Materials Science Research Unit, University of Luxembourg
- University of Luxembourg
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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
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Fujie Tang
- Temple University
- Department of Physics, Temple University
Authors
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Fujie Tang
- Temple University
- Department of Physics, Temple University
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Xuanyuan Jiang
- University of Nebraska - Lincoln
- Department of Physics and Astronomy, University of Nebraska - Lincoln
- Department of Physics and Astronomy, University of Nebraska
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Hsin-Yu Ko
- Cornell University
- Department of Chemistry, Princeton University
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Jianhang Xu
- Temple University
- Department of Physics, Temple University
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Mehmet Topsakal
- Center for Functional Nanomaterials, Brookhaven National Laboratory
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Guanhua Hao
- University of Nebraska - Lincoln
- Department of Physics and Astronomy, University of Nebraska - Lincoln
- Department of Physics and Astronomy, University of Nebraska
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Alpha T. N'Diaye
- Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Lab
- Advanced Light Source, Lawrence Berkeley National Laboratory
- Adv Light Source LBL
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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
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Deyu Lu
- Center for Functional Nanomaterials, Brookhaven National Laboratory
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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
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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
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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
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Somayeh Khazaei
- University of Luxembourg Limpertsberg
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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
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Alex Smith
- University of Chicago
- University of California, Berkeley
Authors
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Alex Smith
- University of Chicago
- University of California, Berkeley
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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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Long-range Correlation Energy in the Interaction of Molecules with Surfaces
ORAL
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Presenters
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Alina Umerbekova
- Rutgers University, Newark
Authors
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Alina Umerbekova
- Rutgers University, Newark
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Michele Pavanello
- Rutgers University, Newark
- Chemistry / Physics, Rutgers University-Newark
- Department of Chemistry &Department of Physics, Rutgers University,Newark
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Reproducibility of Molecular Adsorption Potential Energy Surfaces
ORAL
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Presenters
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Lukas Hörmann
- Institute of Solid State Physics, Graz University of Technology
Authors
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Lukas Hörmann
- Institute of Solid State Physics, Graz University of Technology
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Andreas Jeindl
- Institute for Solid State Physics, TU Graz
- Institute of Solid State Physics, Graz University of Technology
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Oliver T. Hofmann
- Institute for Solid State Physics, TU Graz
- Institute of Solid State Physics, Graz University of Technology
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