Focus Session: Van der Waals Interactions in Complex Materials: Bridging Theory and Experiment II

Presentations

• Polymorphism and Elastic Response of Molecular Materials from First Principles: How Hard Can it Be?

  ORAL

  March 4, 2014, 8:00 AM – March 4, 2014, 8:12 AM

  Authors

  • Anthony Reilly

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

  • Alexandre Tkatchenko

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

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• Structure and properties of fullerene molecular crystals with linear-scaling van der Waals density functional theory

  ORAL

  March 4, 2014, 8:12 AM – March 4, 2014, 8:24 AM

  Authors

  • Arash Mostofi

    • Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, UK
    • Imperial College London
    • Imperial College London, Departments of Materials and Physics, London SW7 2AZ and the Thomas Young Centre for Theory and Simulation of Materials, UK
    • Imperial College of London
    • Imperial College London, U.K.

  • Lampros Andrinopoulos

    • Imperial College London

  • Nicholas Hine

    • University of Cambridge

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• Van der Waals Interactions in Pyridine and Pyridine-like Molecular Crystals: An \textit{ab initio} Molecular Dynamics Study

  ORAL

  March 4, 2014, 8:24 AM – March 4, 2014, 8:36 AM

  Authors

  • Hsin-Yu Ko

    • Princeton Univ

  • Robert DiStasio

    • Princeton University
    • Princeton Univ

  • Biswajit Santra

    • Princeton University
    • Princeton Univ

  • Roberto Car

    • Department of Chemistry, Princeton University
    • Princeton University
    • Princeton Univ

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• Lowering the desorption temperature of Mg(BH$_4$)$_2$ through doping

  ORAL

  March 4, 2014, 8:36 AM – March 4, 2014, 8:48 AM

  Authors

  • D. Harrison

    • Wake Forest University

  • T. Thonhauser

    • Wake Forest University

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• Ab initio study of hydrogen-halo rotation in ammonia borane

  ORAL

  March 4, 2014, 8:48 AM – March 4, 2014, 9:00 AM

  Authors

  • Evan Welchman

    • Wake Forest University

  • T. Thonhauser

    • Wake Forest University

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• \textit{Atoms in Solids} Perspective on Polarizabilities and van der Waals Coefficients in Semiconductors

  ORAL

  March 4, 2014, 9:00 AM – March 4, 2014, 9:12 AM

  Authors

  • Guo-Xu Zhang

    • Fritz-Haber-Institut der MPG

  • Anthony M. Reilly

    • Fritz-Haber-Institut der MPG

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG

  • Matthias Scheffler

    • Fritz-Haber-Institut der MPG

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• van der Waals interactions in MoS$_2$ and MoO$_3$

  ORAL

  March 4, 2014, 9:12 AM – March 4, 2014, 9:24 AM

  Authors

  • Hartwin Peelaers

    • Materials Department, University of California, Santa Barbara, California 93106-5050
    • University of California Santa Barbara

  • Chris Van de Walle

    • University of California, Santa Barbara
    • University of California Santa Barbara
    • Univ of California - Santa Barbara
    • Matrials Department, University of California, Santa Barabara
    • Materials Department, University of California, Santa Barbara, California 93106-5050

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• ABSTRACT WITHDRAWN

  March 4, 2014, 9:24 AM – March 4, 2014, 9:36 AM

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• The Structure, Density, and Local Environment Distribution in \emph{Ab Initio} Liquid Water

  ORAL

  March 4, 2014, 9:36 AM – March 4, 2014, 9:48 AM

  Authors

  • Biswajit Santra

    • Princeton University
    • Princeton Univ

  • Biswajit Santra

    • Princeton University
    • Princeton Univ

  • Xifan Wu

    • Physics Department, Temple University, Philadelphia, PA 19122, USA
    • Temple Univ
    • Temple University
    • Physics Department, Temple University, PA 19122, USA
    • Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA

  • Roberto Car

    • Department of Chemistry, Princeton University
    • Princeton University
    • Princeton Univ

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• Nuclear Zero Point Effects as a Function of Density in Ice-like Structures and Liquid Water from vdW-DF \textit{Ab Initio} Calculations

  ORAL

  March 4, 2014, 9:48 AM – March 4, 2014, 10:00 AM

  Authors

  • Bet\"{u}l Pamuk

    • Stony Brook University

  • Philip B. Allen

    • Stony Brook University

  • Jose M. Soler

    • Universidad Autonoma de Madrid

  • Marivi Fernandez-Serra

    • Stony Brook University
    • State Univ of NY- Stony Brook

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• Local order of liquid water at the electrochemical interface

  ORAL

  March 4, 2014, 10:00 AM – March 4, 2014, 10:12 AM

  Authors

  • Marivi Fernandez-Serra

    • Stony Brook University
    • State Univ of NY- Stony Brook

  • Luana Pedroza

    • Stony Brook University
    • State Univ of NY- Stony Brook

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• 5-Methylation of Cytosine in CG:CG Base-Pair Steps: A Physicochemical Mechanism for the Epigenetic Control of DNA Nanomechanics

  ORAL

  March 4, 2014, 10:12 AM – March 4, 2014, 10:24 AM

  Authors

  • Tahir Yusufaly

    • Rutgers University

  • Wilma Olson

    • Rutgers University

  • Yun Li

    • Delaware Valley College

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• Validation Challenge of Density-Functional Theory for Peptides: Example of Ac-Phe-Ala$_5$-LysH$^+$

  ORAL

  March 4, 2014, 10:24 AM – March 4, 2014, 10:36 AM

  Authors

  • Volker Blum

    • Fritz Haber Institute, Berlin, Germany

  • Mariana Rossi

    • Fritz Haber Institute, Berlin, Germany

  • Sucismita Chutia

    • Fritz Haber Institute, Berlin, Germany

  • Matthias Scheffler

    • Fritz Haber Institute, Berlin, Germany

  View abstract →