Computational Nanoscience IV

Presentations

• Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid.

  ORAL

  March 23, 2005, 8:15 AM – March 23, 2005, 8:27 AM

  Authors

  • Giancarlo Cicero

    • LLNL

  • Jeffrey Grossman

    • LLNL, Livermore CA

  • Alessandra Catellani

    • CNR-IMEM, Parma Italy

  • Giulia Galli

    • LLNL, Livermore CA

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• One dimensional growth of styrene on H-Si(001)-(3×1): a Density Functional Theory study.

  ORAL

  March 23, 2005, 8:27 AM – March 23, 2005, 8:39 AM

  Authors

  • Noboru Takeuchi

    • CCMC-UNAM

  • Annabella Selloni

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

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• Surface Reaction of Alkynes and Alkenes with H-Si(111) : A DFT study

  ORAL

  March 23, 2005, 8:39 AM – March 23, 2005, 8:51 AM

  Authors

  • Yosuke Kanai

  • Noboru Takeuchi

  • Annabella Selloni

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

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• Structure, Bonding, and Dynamics of Alkanethylhiolates on Copper and Gold Clusters and Surfaces

  ORAL

  March 23, 2005, 8:51 AM – March 23, 2005, 9:03 AM

  Authors

  • Martin Konopka

    • CCMS, FEI STU
    • CCMS, Slovak University of Technology (FEI STU), Bratislava, Slovakia

  • Roger Rousseau

    • International School for Advanced Studies (ISAS/SISSA), 4 Via Beirut, Trieste, Italy

  • Ivan Stich

    • CCMS, FEI STU
    • CCMS, Slovak University of Technology (FEI STU), Bratislava, Slovakia

  • Dominik Marx

    • Ruhr-Universitaet Bochum, Bochum, Germany
    • Ruhr--Universitaet Bochum, 44780 Bochum, Germany

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• Strain in Layered Nanocrystals

  ORAL

  March 23, 2005, 9:03 AM – March 23, 2005, 9:15 AM

  Authors

  • Youir Bae

  • Russel Caflisch

    • UCLA

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• Molecular Dynamics Simulation of Nanostructured Thin Film Growth

  ORAL

  March 23, 2005, 9:15 AM – March 23, 2005, 9:27 AM

  Authors

  • X.W. Zhou

  • D.A. Murdick

  • J.J. Quan

  • B. Gillespie

  • H.N.G. Wadley

    • University of Virginia

  • R. Drautz

  • D.G. Pettifor

    • University of Oxford

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• Self-Teaching Kinetic Monte-Carlo Scheme For Small Cluster Diffusion on Cu(111)

  ORAL

  March 23, 2005, 9:27 AM – March 23, 2005, 9:39 AM

  Authors

  • Petr Vikulov

  • Oleg Trushin

    • Institute of Microelectronics and Informatics RAS, Yaroslavl Russia

  • Victor Naumov

    • Institute of Microelectronics and Informatics, Russian Academy of Sciences, Yaroslavl Russia

  • Altaf Karim

  • Abdelkader Kara

  • Talat S. Rahman

    • Department of Physics, Kansas State University, Manhattan, KS
    • Kansas State University
    • Department of Physics, Kansas State University
    • Department of Physics, Kansas State University, Manhattan KS 66502

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• Preferential Growth of Pt Particles on Rutile TiO$_2$

  ORAL

  March 23, 2005, 9:39 AM – March 23, 2005, 9:51 AM

  Authors

  • Vladimir Skavysh

  • Hakim Iddir

  • Serdar Ogut

    • University of Illinois at Chicago

  • Nigel Browning

    • University of California Davis and NCEM Lawrence Berkeley National Laboratory

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• Mechanical properties of diamond/a-C nanocomposite films

  ORAL

  March 23, 2005, 9:51 AM – March 23, 2005, 10:03 AM

  Authors

  • Ioannis Remediakis

  • Maria Fyta

  • Pantelis Kelires

    • Physics Department, University of Crete, Heraclion, Crete, Greece
    • Physics Department, University of Crete, P.O.Box 2208, 710 03 Heraclion, Crete, Greece

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• Theoretical Investigation of the Vibrational and Electronic Properties of Titanium Carbide Nanocrystals

  ORAL

  March 23, 2005, 10:03 AM – March 23, 2005, 10:15 AM

  Authors

  • Qin Zhang

  • Steven P. Lewis

    • The University of Georgia
    • University of Georgia

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• Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals

  ORAL

  March 23, 2005, 10:15 AM – March 23, 2005, 10:27 AM

  Authors

  • Philip B. Allen

    • Department of Physics and Astronomy, SUNY Stony Brook

  • Christian Schmidt

    • SUNY Stony Brook

  • Tunna Baruah

    • Naval Research Laboratory
    • Code 6392, Naval Research Laboratory, Washington DC

  • Mark Pederson

    • Naval Research Laboratory
    • Naval Research Laboratory, Washington, DC 20375
    • Code 6392, Naval Research Laboratory, Washington DC

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• Simulations of amorphous nanoparticles: the effect of shape on surface structure and subsequent interactions with the surroundings

  ORAL

  March 23, 2005, 10:27 AM – March 23, 2005, 10:39 AM

  Authors

  • Susan Fullerton

  • Chunxia Chen

  • Janna Maranas

    • The Pennsylvania State University
    • Penn State University

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• Cage structures based on Polyhedral Oligomeric Silsesquioxanes (POSS) with atomic and ionic impurities

  ORAL

  March 23, 2005, 10:39 AM – March 23, 2005, 10:51 AM

  Authors

  • Frank Hagelberg

  • Sung Soo Park

  • Chuanyun Xiao

    • Computational Center for Molecular Structure and Interactions, Jackson State University

  • Delwar Hossain

  • Charles Pittman

  • Svein Saebo

    • Department of Chemistry, Mississippi State University

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• Structure of nanocrystals embedded in amorphous carbon

  ORAL

  Authors

  • Ioannis Remediakis

  • Maria Fyta

  • Pantelis Kelires

    • Physics Department, University of Crete, Heraclion, Crete, Greece
    • Physics Department, University of Crete, P.O.Box 2208, 710 03 Heraclion, Crete, Greece

  • Georgios Kopidakis

    • Department of Materials Science and Technology, University of Crete, Heraclion, Crete, Greece

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