Focus Session: Van der Waals Bonding in Advanced Materials - Functional Materials

Presentations

• Active Pharmaceutical Ingredients: Prediction of Physical-Chemical Properties from First Principles

  ORAL

  March 19, 2013, 8:00 AM – March 19, 2013, 8:12 AM

  Authors

  • Loredana Valenzano

    • Michigan Technological University

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• Many-Body van der Waals Effects in Advanced Materials

  ORAL

  March 19, 2013, 8:12 AM – March 19, 2013, 8:24 AM

  Authors

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Anatole von Lilienfeld

    • Argonne National Laboratory

  • Robert A. DiStasio Jr.

    • Princeton University

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• First-Principles Calculations of the Role of PVP in the Controlled Synthesis of Au Nanostructures

  ORAL

  March 19, 2013, 8:24 AM – March 19, 2013, 8:36 AM

  Authors

  • Shih-Hsien Liu

    • Penn State University

  • Wissam Al-Saidi

    • University of Pittsburgh

  • Kristen Fichthorn

    • Department of Chemical Engineering, Pennsylvania State University
    • Dept of Chemical Engineering, Dept of Physics, The Pennsylvania State University
    • Penn State University
    • Pennsylvania State University
    • The Pennsylvania State University

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• van der Waals Density Functional Studies of Gas Binding and Transport in Zeolitic Imidazolate Frameworks

  ORAL

  March 19, 2013, 8:36 AM – March 19, 2013, 8:48 AM

  Authors

  • Keith Ray

    • Department of Physics, University of California, Berkeley

  • David Olmsted

    • Department of Materials Science and Engineering, University of California, Berkeley

  • Ning He

    • Department of Chemistry, University of Kansas

  • Yao Houndonougbo

    • Department of Chemistry and biochemistry, Eastern Washington University

  • Brian Laird

    • Department of Chemistry, University of Kansas

  • Mark Asta

    • Department of Materials Science and Engineering, University of California, Berkeley

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• Self-assembly of functionalized anthradithiophene on Au(111)

  ORAL

  March 19, 2013, 8:48 AM – March 19, 2013, 9:00 AM

  Authors

  • Brad Conrad

    • Appalachian State University

  • Shawn Huston

    • Appalachian State University

  • Jiuyang Wang

    • North Carolina State University

  • Marsha Loth

    • University of Kentucky

  • John Anthony

    • Chemistry Dept., University of Kentucky
    • Chemistry Department, University of Kentucky
    • University of Kentucky

  • Daniel Dougherty

    • North Carolina State University

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• Using NMR to study small molecule adsorption in metal organic frameworks

  ORAL

  March 19, 2013, 9:00 AM – March 19, 2013, 9:12 AM

  Authors

  • M.G. Lopez

    • Wake Forest University

  • P. Canepa

    • Wake Forest University

  • Timo Thonhauser

    • Wake Forest University

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• Spectroscopic studies of van der Waals bonding and interactions in microporous materials

  COFFEE_KLATCH · Invited

  March 19, 2013, 9:12 AM – March 19, 2013, 9:48 AM

  Authors

  • Yves Chabal

    • University of Texas at Dallas
    • The University of Texas at Dallas

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• Van der Waals density functional study of water binding in metal-organic frameworks

  ORAL

  March 19, 2013, 9:48 AM – March 19, 2013, 10:00 AM

  Authors

  • Kyuho Lee

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

  • Berend Smit

    • UC Berkeley; LBNL

  • Jeffrey B. Neaton

    • Molecular Foundry, LBNL

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• Understanding CO$_{2}$/N$_{2}$ Selectivity and Binding in MOFs Using Dispersion-Corrected DFT

  ORAL

  March 19, 2013, 10:00 AM – March 19, 2013, 10:12 AM

  Authors

  • Joshua Howe

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

  • Kyuho Lee

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

  • Berend Smit

    • UC Berkeley Department of Chemical and Biomolecular Engineering

  • Jeffrey Neaton

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

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• The Role of Many-Body Dispersion Interactions in Molecular Crystals

  COFFEE_KLATCH · Invited

  March 19, 2013, 10:12 AM – March 19, 2013, 10:48 AM

  Authors

  • Noa Marom

    • The University of Texas at Austin
    • University of Texas at Austin

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• Stiffness of Diphenylalanine-Based Molecular Solids from First Principles Calculations

  ORAL

  March 19, 2013, 10:48 AM – March 19, 2013, 11:00 AM

  Authors

  • Ido Azuri

    • Weizmann Institute of Science, Israel

  • Oded Hod

    • Tel Aviv University, Israel

  • Ehud Gazit

    • Tel Aviv University
    • Tel Aviv University, Israel

  • Leeor Kronik

    • Weizmann Institute of Science, Israel
    • Department of Materials and Interfaces, Weizmann Institute of Science

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• Molecular Transport in Metal Organic Framework Ma- terials

  ORAL

  March 19, 2013, 11:00 AM – March 19, 2013, 11:12 AM

  Authors

  • P. Canepa

    • Wake Forest University

  • N. Nijem

    • University of Texas at Dallas

  • Yves Chabal

    • University of Texas at Dallas
    • The University of Texas at Dallas

  • Timo Thonhauser

    • Wake Forest University

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