Focus Session: DFT III: Weak Bonding and Liquid Phase Systems
FOCUS · H35 ·
Presentations
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Weakly Interacting Subsystems in DFT
COFFEE_KLATCH · Invited
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Authors
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Troy Van Voorhis
- Massachusetts Institute of Technology
- MIT Department of Chemistry
- Department of Chemistry, Massachusetts Institute of Technology
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Towards Efficient and General Method for Many-Body van-der-Waals Interactions
ORAL
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Authors
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Alexandre Tkatchenko
- Fritz-Haber-Institut der MPG, Berlin
- Fritz-Haber-Institut der MPG
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Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
ORAL
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Authors
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Leeor Kronik
- Weizmann Institute of Science
- Weizmann Institute of Science, Israel
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Noa Marom
- University of Texas at Austin, Austin, TX
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Alexandre Tkatchenko
- Fritz-Haber-Institut, Germany
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Mariana Rossi
- Fritz-Haber-Institut, Germany
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Vivekanand V. Gobre
- Fritz-Haber-Institut, Germany
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Oded Hod
- Tel Aviv University, Israel
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Matthias Scheffler
- Fritz-Haber-Institut, Germany
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{\it Ab-inito} liquid water with hybrid functionals and dispersion interactions
ORAL
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Authors
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Zhaofeng Li
- Princeton University
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Xifan Wu
- Department of Physics and Institute for Computational Molecular Science,
- Temple University
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Robert DiStasio Jr.
- Department of Chemistry, Princeton University, NJ
- Princeton University
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Roberto Car
- Princeton University
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Understanding the role of London dispersion forces in molecular surface processes
COFFEE_KLATCH · Invited
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Authors
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Valentino R. Cooper
- Oak Ridge National Laboratory
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First principles Monte Carlo simulations of vapor--liquid equilibria: Density functionals, basis sets, and dispersion corrections
ORAL
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Authors
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J. Ilja Siepmann
- University of Minnesota
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Matthew J. McGrath
- Kyoto University
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I-F. William Kuo
- Lawrence Livermore National Laboratory
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Christopher J. Mundy
- Pacific Northwest National Laboratory
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Incorporation of an Improved Radial Distribution Function into Classical DFT
ORAL
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Authors
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Joost De Gussem
- Delft Technical University
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Erin McGarrity
- Delft Technical University
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Solvation of the chloride anion in water: ab initio simulations
ORAL
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Authors
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Cui Zhang
- University of California, Davis
- Department of Chemistry, University of California, Davis
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Davide Donadio
- Department of Chemistry, University of California, Davis and Max Planck Institute for Polymer Research, 55128 Mainz, Germany
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Francois Gygi
- Department of Computer Science, University of California Davis, Davis CA 95616
- Department of Applied Science and Department of Computer Science, University of California, Davis
- Department of Computer Science, University of California, Davis
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Giulia Galli
- University of California, Davis
- Department of Chemistry and Department of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis
- Dep. of Chemistry, UC Davis
- Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis
- UC Davis
- Department Of Chemistry, Department Of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis 95616
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Entropy of Liquid Water from Ab Initio Molecular Dynamics
ORAL
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Authors
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Leonardo Spanu
- Department of Chemistry, University of California, Davis
- Chemistry Department University of California Davis
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Cui Zhang
- Chemistry Department University of California Davis
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Giulia Galli
- Chemistry Department and Physics Department University of California Davis
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Mean-field Density Functional Theory of Triple Junction
ORAL
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Authors
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Chang-You Lin
- Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15232, USA
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Michael Widom
- Carnegie-Mellon University
- Carnegie Mellon University
- Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15232, USA
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Robert F. Sekerka
- Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15232, USA
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Structural and vibrational properties of sulphate-water clusters from ab-initio calculations
ORAL
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Authors
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Quan Wan
- Department of Chemistry, University of California, Davis
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Leonardo Spanu
- Department of Chemistry, University of California, Davis
- Chemistry Department University of California Davis
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Giulia Galli
- University of California, Davis
- Department of Chemistry and Department of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis
- Dep. of Chemistry, UC Davis
- Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis
- UC Davis
- Department Of Chemistry, Department Of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis 95616
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