Focus Session: Computational Nanoscience VII-Reactions on Surfaces and Nanostructures

Presentations

• Effects of Rh coordination and surface strain on NO dissociation

  ORAL

  March 8, 2007, 6:00 AM – March 8, 2007, 6:12 AM

  Authors

  • Stefano de Gironcoli

    • SISSA, Trieste, Italy
    • SISSA -- Scuola Internazionale Superiore di Studi Avanzati and CNR--INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy
    • SISSA and DEMOCRITOS

  • Pushpa Raghani

    • SISSA, Trieste, Italy

  • Prasenjit Ghosh

    • Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India

  • Shobhana Narasimhan

    • Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India

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• Bridging the materials gap in catalytic kinetics via first principles coarse-grained kinetic Monte Carlo simulations

  ORAL

  March 8, 2007, 6:12 AM – March 8, 2007, 6:24 AM

  Authors

  • Altaf Karim

    • University of Delaware

  • Dion Vlachos

    • University of Delaware

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• Formation of Pt nano-islands on Ru(0001) surface: insights from ab initio calculations .

  ORAL

  March 8, 2007, 6:24 AM – March 8, 2007, 6:36 AM

  Authors

  • Talat Rahman

    • Univ. of Central Florida
    • University of Central Florida

  • Marisol Alcantara Ortigoza

    • Kansas State University

  • Sergey Stolbov

    • University of Central Florida

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• First principles studies of CO adsorption and diffusion over Pt nano-islands on Ru(0001) surface

  ORAL

  March 8, 2007, 6:36 AM – March 8, 2007, 6:48 AM

  Authors

  • Sergey Stolbov

    • University of Central Florida

  • Marisol Alcantara Ortigoza

    • Kansas State University

  • Talat Rahman

    • Univ. of Central Florida
    • University of Central Florida

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• Mechanism of the Energy Barrier Formation during Dissociation of Hydrogen Molecule on Mg(0001)

  ORAL

  March 8, 2007, 6:48 AM – March 8, 2007, 7:00 AM

  Authors

  • Shigeyuki Takagi

    • Meiji University, JAPAN

  • Kazuo Tsumuraya

    • Meiji University, JAPAN

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• Theoretical study of tunneling spectra of tetramantane on Au(111) surface

  ORAL

  March 8, 2007, 7:00 AM – March 8, 2007, 7:12 AM

  Authors

  • Emmanouil Kioupakis

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Y. Wang

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • R. Yamachika

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • X. Lu

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • M. F. Crommie

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

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• Motion of clusters on complex surfaces

  ORAL

  March 8, 2007, 7:12 AM – March 8, 2007, 7:24 AM

  Authors

  • Sabri Alkis

    • University of Florida, Gainesville, FL, 32611-8435

  • Jeffrey Krause

    • University of Florida, Gainesville, FL, 32611-8435

  • Hai Ping Cheng

    • QTP, Univ. of Florida
    • University of Florida
    • University of Florida, Gainesville, FL, 32611-8435

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• Effects of water on the reactivity and stability of SiO2 nanostructure.

  ORAL

  March 8, 2007, 7:24 AM – March 8, 2007, 7:36 AM

  Authors

  • Yao He

    • QTP, Univ. of Florida
    • University of Florida

  • Chao Cao

    • QTP, Univ. of Florida
    • University of Florida

  • Hai Ping Cheng

    • QTP, Univ. of Florida
    • University of Florida
    • University of Florida, Gainesville, FL, 32611-8435

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• Enantiospecific adsorption of chiral molecules on chiral Au clusters

  ORAL

  March 8, 2007, 7:36 AM – March 8, 2007, 7:48 AM

  Authors

  • Ignacio L. Garz\'on

    • Universidad Nacional Autonoma de Mexico
    • Instituto de F\'isica, Universidad Nacional Aut\'onoma de M\'exico

  • Xochitl Lopez-Lozano

    • Universidad Nacional Autonoma de Mexico

  • Luis A. P\'erez

    • Instituto de Fisica, Universidad Nacional Autonoma de Mexico (UNAM)
    • Universidad Nacional Autonoma de Mexico
    • Instituto de F\'isica, Universidad Nacional Aut\'onoma de M\'exico

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• Spin-dependent electronic structure of transition-metal atomic chains adsorbed on single-wall carbon nanotubes

  ORAL

  March 8, 2007, 7:48 AM – March 8, 2007, 8:00 AM

  Authors

  • E. Durgun

    • Physics Department, Bilkent University, Ankara Turkey

  • Salim Ciraci

    • Department of Physics Bilkent University Ankara Turkey
    • Department of Physics, Bilkent University
    • Physics Department, Bilkent University, Ankara Turkey
    • Bilkent University

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• \textit{Ab inition }study of adenine and thymine adsorption on carbon nanotubes.

  ORAL

  March 8, 2007, 8:00 AM – March 8, 2007, 8:12 AM

  Authors

  • Ya. Shtogun

    • Department of Physics, University of South Florida

  • Lilia Woods

    • University of South Florida
    • Department of Physics, University of South Florida

  • Galyna Dovbeshko

    • Institute of Physics of National Academy of Sciences of Ukraine

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• First-Principle Calculation on Hydrogen Dissociation on Pd-doped CNT

  ORAL

  March 8, 2007, 8:12 AM – March 8, 2007, 8:24 AM

  Authors

  • Chao Cao

    • QTP, Univ. of Florida
    • University of Florida

  • Alexander Kemper

    • QTP, Univ. of Florida
    • University of Florida

  • Yao He

    • QTP, Univ. of Florida
    • University of Florida

  • Hai Ping Cheng

    • QTP, Univ. of Florida
    • University of Florida
    • University of Florida, Gainesville, FL, 32611-8435

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• Dynamics and shape fluctuations of nanosized water pools in reverse micelles

  ORAL

  March 8, 2007, 8:24 AM – March 8, 2007, 8:36 AM

  Authors

  • Janamejaya Chowdhary

    • Department of Chemistry, Colorado State University

  • Branka Ladanyi

    • Department of Chemistry, Colorado State University

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• First-Principles Studies of sila-Diamondoids

  ORAL

  March 8, 2007, 8:36 AM – March 8, 2007, 8:48 AM

  Authors

  • Steven L. Richardson

    • Howard University

  • Rajendra Zope

    • University of Texas at El Paso

  • Tunna Baruah

    • University of Texas at El Paso

  • M.R. Pederson

    • Naval Research Laboratory
    • NRL, U.S.A.

  View abstract →