Monday, March 15, 2021
8:00AM - 8:36AM
Live
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A19.00001: A low-cost composite variant of the r2SCAN density functional approximation
Invited Speaker:
Stefan Grimme
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Monday, March 15, 2021
8:36AM - 8:48AM
Live
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A19.00002: Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional
Kai Trepte, Johannes Voss
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Monday, March 15, 2021
8:48AM - 9:00AM
Live
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A19.00003: Van der Waals Attraction and Pauli Repulsion: Learning New Tricks from an Old Dog
Ornella Vaccarelli, Dmitry Fedorov, Martin Stoehr, Alexandre Tkatchenko
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Monday, March 15, 2021
9:00AM - 9:12AM
Live
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A19.00004: Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases
Brian Ernst, Robert Distasio, Andrew Sullivan, Ka Un Lao
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Monday, March 15, 2021
9:12AM - 9:24AM
Live
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A19.00005: NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts
Zachary Sparrow, Brian Ernst, Paul Joo, Ka Un Lao, Robert Distasio
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Monday, March 15, 2021
9:24AM - 9:36AM
Live
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A19.00006: Reaching high precision of binding energies in molecular solids using quantum chemistry methods
Khanh Ngoc Pham, Jiri Klimes
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Monday, March 15, 2021
9:36AM - 9:48AM
Live
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A19.00007: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)
Lukas Hörmann, Andreas Jeindl, Oliver T. Hofmann
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Monday, March 15, 2021
9:48AM - 10:00AM
Live
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A19.00008: Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces
Christopher Sheldon, Joachim Paier, Joachim Sauer
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Monday, March 15, 2021
10:00AM - 10:12AM
Live
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A19.00009: Long-range Correlation Energy in the Interaction of Molecules with Surfaces
Alina Umerbekova, Michele Pavanello
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Monday, March 15, 2021
10:12AM - 10:24AM
Live
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A19.00010: Toward Systematic Quantum Embedding of Electrons and Charged Harmonic Oscillators
Matej Ditte, Matteo Barborini, Alexandre Tkatchenko
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Monday, March 15, 2021
10:24AM - 10:36AM
Live
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A19.00011: Effective screening of van der Waals interactions in continuous environments
Michael Walter, Johannes Fiedler, Stefan Buhmann, Shubham Sharma
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Monday, March 15, 2021
10:36AM - 10:48AM
Live
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A19.00012: Second Quantization of Many-Body Dispersion Formalism: Towards Efficient Quantum Modeling of Million-Atom Systems in Complex Environments
Matteo Gori, Alexandre Tkatchenko, Philip Kurian
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Monday, March 15, 2021
10:48AM - 11:00AM
Live
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A19.00013: Next-generation nonlocal van der Waals density functional
Timo Thonhauser, Kristian Berland, Debajit Chakraborty
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