Focus Session: van der Waals Bonding in Advanced Materials - Metal Oxide Frameworks & Active Materials

Presentations

• Trends in CO$_{2}$-MOF Binding from First Principles: Implications for Gas Separations

  ORAL

  Feb. 28, 2012, 2:30 PM – Feb. 28, 2012, 2:42 PM

  Authors

  • Joshua Howe

    • Department of Chemical and Biomolecular Engineering, UC Berkeley; The Molecular Foundry, LBNL

  • Berend Smit

    • UC Berkeley
    • Department of Chemical and Biomolecular Engineering, UC Berkeley

  • Jeffrey Neaton

    • Molecular Foundry, LBNL
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab

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• Ligand-Assisted Enhancement of CO$_{2}$ Capture in Tunable MOFs: Balancing Electrostatic and van der Waals Interactions

  ORAL

  Feb. 28, 2012, 2:42 PM – Feb. 28, 2012, 2:54 PM

  Authors

  • Roberta Poloni

    • Molecular Foundry, LBNL and UC Berkeley

  • Berend Smit

    • UC Berkeley
    • Department of Chemical and Biomolecular Engineering, UC Berkeley

  • Jeffrey Neaton

    • Molecular Foundry, LBNL
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab

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• Simulations of physical adsorption of gases in IRMOFs

  ORAL

  Feb. 28, 2012, 2:54 PM – Feb. 28, 2012, 3:06 PM

  Authors

  • Osaro Harriott

    • Howard University

  • Silvina Gatica

    • Howard University

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• Graphene Oxide Derived Carbons (GODC); High-Surface Area NanoPorous Materials for Hydrogen Storage and Carbon Capture

  COFFEE_KLATCH · Invited

  Feb. 28, 2012, 3:06 PM – Feb. 28, 2012, 3:42 PM

  Authors

  • Taner Yildirim

    • NIST, Gaithersburg, MD 20899 and UPENN/Philadelphia, PA 19104

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• Isosteric heat of adsorption of CO$_{2}$ in bundles of carbon nanotubes.

  ORAL

  Feb. 28, 2012, 3:42 PM – Feb. 28, 2012, 3:54 PM

  Authors

  • Mamadou Mbaye

    • Howard University

  • Sidi Maiga

    • Howard University

  • Silvina Gatica

    • Howard University

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• Gas Adsorption and Selectivity in Zeolitic Imidazolate Frameworks from First Principles Calculations

  ORAL

  Feb. 28, 2012, 3:54 PM – Feb. 28, 2012, 4:06 PM

  Authors

  • Keith Ray

    • UC Berkeley Department of Physics

  • David Olmsted

    • UC Berkeley Department of Materials Science and Engineering

  • Ning He

    • University of Kansas Department of Chemistry

  • Yao Houndonougbo

    • Eastern Washington University Department of Chemistry and Biochemistry

  • Brian Laird

    • University of Kansas Department of Chemistry

  • Mark Asta

    • UC Berkeley Department of Materials Science and Engineering

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• A theoretical study of the hydrogen-storage potential of (H$_2$)$_4$CH$_4$ in nanotubes and MOFs

  ORAL

  Feb. 28, 2012, 4:06 PM – Feb. 28, 2012, 4:18 PM

  Authors

  • Timo Thonhauser

    • Wake Forest University

  • Qi Li

    • Wake Forest University

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• The Role of Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

  ORAL

  Feb. 28, 2012, 4:18 PM – Feb. 28, 2012, 4:30 PM

  Authors

  • Leslie Leiserowitz

    • Weizmann Institute of Science, Rehovoth, Israel

  • Noa Marom

    • Institute for Computational Engineering and Sciences, The University of Texas at Austin

  • Robert DiStasio Jr.

    • Department of Chemistry, Princeton University, NJ
    • Princeton University

  • Viktor Atalla

    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Sergey V. Levchenko

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
    • Fritz Haber Institute of the Max Planck Society

  • Sergey Kapishnikov

    • Weizmann Institute of Science, Rehovoth, Israel

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas
    • University of Texas at Austin
    • Institute for Computational Engineering and Sciences, The University of Texas at Austin
    • Institute for Computational Engineering and Sciences and Departments of Chemical Engineering and Physics, The University of Texas at Austin
    • UT Austin

  • Alexandre Tkatchenko

    • Fritz-Haber Institute Berlin
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

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• Interaction of endohedral molecular hydrogen with C$_{60}$: infrared study

  ORAL

  Feb. 28, 2012, 4:30 PM – Feb. 28, 2012, 4:42 PM

  Authors

  • Toomas R{\~o}{\~o}m

    • Estonian National Institute for Chemical Physics and Biophysics
    • NICPB, Tallinn, Estonia

  • Min Ge

    • NICPB, Tallinn, Estonia

  • D. H\"uvonen

    • NICPB, Tallinn, Estonia

  • U. Nagel

    • NICPB, Tallinn, Estonia
    • Estonian National Institute for Chemical Physics and Biophysics

  • S. Mamone

    • Southampton Uni., UK

  • M.H. Levitt

    • Southampton Uni., UK

  • M. Carravetta

    • Southampton Uni., UK

  • Y. Murata

    • Kyoto Uni., Japan

  • K. Komatsu

    • Kyoto Uni., Japan

  • Xuegong Lei

    • Columbia Uni., New York

  • N.J. Turro

    • Columbia Uni., New York

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• ABSTRACT HAS BEEN MOVED TO D28.00007

  Feb. 28, 2012, 4:42 PM – Feb. 28, 2012, 4:54 PM

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• The role of dispersion interactions in the formation of near-surface oxygen defects in CeO$_2$(111): Comparing DFT$+U$ with HF/DFT hybrid functionals using plane-waves as a basis set

  ORAL

  Feb. 28, 2012, 4:54 PM – Feb. 28, 2012, 5:06 PM

  Authors

  • Joachim Paier

    • Humboldt-University, Unter den Linden 6, 10099 Berlin, Germany

  • Christopher Penschke

    • Humboldt-University, Unter den Linden 6, 10099 Berlin, Germany

  • Joachim Sauer

    • Humboldt-University, Unter den Linden 6, 10099 Berlin, Germany

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• Interaction of W(CO)$_6$ with SiO$_2$ Surfaces

  ORAL

  Feb. 28, 2012, 5:06 PM – Feb. 28, 2012, 5:18 PM

  Authors

  • Juan Shen

    • Institut fuer Theoretische Physik, Goethe Universitaet Frankfurt, 60438 Frankfurt Germany

  • Kaliappan Muthukumar

    • Institut fuer Theoretische Physik, Goethe Universitaet Frankfurt, 60438 Frankfurt Germany

  • Harald O. Jeschke

    • Institut fuer Theoretische Physik, Goethe Universitaet Frankfurt, 60438 Frankfurt Germany

  • Roser Valenti

    • Institut fuer Theoretische Physik, Goethe Universitaet Frankfurt, 60438 Frankfurt Germany

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