Van Der Waals Interactions in Molecules, Materials, and Complex Environments I
FOCUS · A19 · ID: 381772
Presentations
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A low-cost composite variant of the r2SCAN density functional approximation
Invited
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Presenters
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Stefan Grimme
Univ Bonn
Authors
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Stefan Grimme
Univ Bonn
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Andreas Hansen
Univ Bonn
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Jan-Michael Mewes
Univ Bonn
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Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional
ORAL
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Presenters
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Kai Trepte
SUNCAT, Stanford University
Authors
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Kai Trepte
SUNCAT, Stanford University
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Johannes Voss
SUNCAT, Stanford University
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Van der Waals Attraction and Pauli Repulsion: Learning New Tricks from an Old Dog
ORAL
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Presenters
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Ornella Vaccarelli
University of Luxembourg Limpertsberg
Authors
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Ornella Vaccarelli
University of Luxembourg Limpertsberg
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Dmitry Fedorov
University of Luxembourg Limpertsberg
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Martin Stoehr
University of Luxembourg, Department of Physics and Materials Science, University of Luxembourg, University of Luxembourg Limpertsberg
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Alexandre Tkatchenko
University of Luxembourg Limpertsberg
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Attracting Opposites: Promiscuous Ion-π Binding in the 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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Robert Distasio
Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY
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Andrew Sullivan
Cornell University
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Ka Un Lao
Cornell University
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NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts
ORAL
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Presenters
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Zachary Sparrow
Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Cornell University
Authors
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Zachary Sparrow
Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, 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
Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY
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Reaching high precision of binding energies in molecular solids using quantum chemistry methods
ORAL
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Presenters
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Khanh Ngoc Pham
Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Czech Republic
Authors
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Khanh Ngoc Pham
Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Czech Republic
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Jiri Klimes
Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Czech Republic
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Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)
ORAL
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Presenters
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Lukas Hörmann
Institute of Solid State Physics, Graz University of Technology, Graz Univ of Technology
Authors
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Lukas Hörmann
Institute of Solid State Physics, Graz University of Technology, Graz Univ of Technology
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Andreas Jeindl
Institute of Solid State Physics, Graz University of Technology, Graz Univ of Technology
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Oliver T. Hofmann
Institute of Solid State Physics, Graz University of Technology, Graz Univ of Technology
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Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces
ORAL
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Presenters
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Christopher Sheldon
Humboldt University of Berlin
Authors
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Christopher Sheldon
Humboldt University of Berlin
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Joachim Paier
Humboldt University of Berlin
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Joachim Sauer
Humboldt University of Berlin
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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
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Toward Systematic Quantum Embedding of Electrons and Charged Harmonic Oscillators
ORAL
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Presenters
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Matej Ditte
University of Luxembourg Limpertsberg
Authors
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Matej Ditte
University of Luxembourg Limpertsberg
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Matteo Barborini
University of Luxembourg Limpertsberg
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Alexandre Tkatchenko
University of Luxembourg Limpertsberg, University of Luxembourg, Department of Physics and Materials Science, University of Luxembourg, Univ Luxembourg
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Effective screening of van der Waals interactions in continuous environments
ORAL
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Presenters
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Michael Walter
University of Freiburg
Authors
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Michael Walter
University of Freiburg
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Johannes Fiedler
University of Freiburg
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Stefan Buhmann
University of Freiburg
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Shubham Sharma
University of Freiburg
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Second Quantization of Many-Body Dispersion Formalism: Towards Efficient Quantum Modeling of Million-Atom Systems in Complex Environments
ORAL
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Presenters
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Matteo Gori
Quantum Biology Laboratory, Howard University, University of Luxembourg, University of Luxembourg Limpertsberg
Authors
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Matteo Gori
Quantum Biology Laboratory, Howard University, University of Luxembourg, University of Luxembourg Limpertsberg
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Alexandre Tkatchenko
University of Luxembourg Limpertsberg, University of Luxembourg, Department of Physics and Materials Science, University of Luxembourg, Univ Luxembourg
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Philip Kurian
Quantum Biology Laboratory, Howard University, Howard University
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Next-generation nonlocal van der Waals density functional
ORAL
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Presenters
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Timo Thonhauser
Department of Physics, Wake Forest University
Authors
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Timo Thonhauser
Department of Physics, Wake Forest University
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Kristian Berland
REALTEK, NMBU, Norwegian University of Life Sciences, Faculty of Science and Technology, Norwegian University of Life Sciences
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Debajit Chakraborty
Department of Physics, Wake Forest University
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