Focus Session: Frontiers in Computational Chemical Physics II

Presentations

• First-principles statistical mechanics for heterogeneous catalysis

  COFFEE_KLATCH · Invited

  March 14, 2006, 2:30 PM – March 14, 2006, 3:06 PM

  Authors

  • Karsten Reuter

    • Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin

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• Kinetics and equilibrium properties of supercooled salt solutions in contact with ice and water vapor

  ORAL

  March 14, 2006, 3:06 PM – March 14, 2006, 3:18 PM

  Authors

  • Marcelo Carignano

  • Paul Shepson

  • Igal Szleifer

    • Purdue University
    • Department of Chemistry, Purdue University, 560 Oval Drive West-Lafayette, IN 47907
    • Department of Chemistry, 560 Oval Dr., Purdue University, West Lafayette, IN 47907-1393
    • Department of Chemistry, Purdue University

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• Thermodynamic and Kinetic differences between solid superheating and liquid supercooling

  ORAL

  March 14, 2006, 3:18 PM – March 14, 2006, 3:30 PM

  Authors

  • Xian-Ming Bai

  • Mo Li

    • School of Materials Science and Engineering, Georgia Institute of Technology

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• Why does 5-mthyl-2-pyrimidinone fluoresce? An ab initio study of the photophysics of a fluorescent DNA pyrimidine analog.

  ORAL

  March 14, 2006, 3:30 PM – March 14, 2006, 3:42 PM

  Authors

  • Kurt Kistler

  • Spiridoula Matsika

    • member

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• Interactions between nanoparticles in supercritical fluids

  ORAL

  March 14, 2006, 3:42 PM – March 14, 2006, 3:54 PM

  Authors

  • Sergei Egorov

    • University of Virginia

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• Effects of co-adsorbed C and K on energetics of CO oxidation on Pd(111)

  ORAL

  March 14, 2006, 3:54 PM – March 14, 2006, 4:06 PM

  Authors

  • Faisal Mehmood

  • Sergey Stolbov

  • Talat S. Rahman

    • Kansas State University
    • Physics Department, Kansas State University
    • Department of Physics, Kansas State University, Manhattan, KS 66506
    • Physics Department Kansas State University
    • Department of Physics, Kansas State University, Manhattan, USA

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• Parallel Temperature-Accelerated Dynamics Simulations of Epitaxial Growth

  ORAL

  March 14, 2006, 4:06 PM – March 14, 2006, 4:18 PM

  Authors

  • Y. Shim

  • J. G. Amar

    • University of Toledo

  • B. P. Uberuaga

  • A. F. Voter

    • Los Alamos National Laboratory

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• Hydration and Dewetting near Fluorinated Superhydrophobic Plates

  ORAL

  March 14, 2006, 4:18 PM – March 14, 2006, 4:30 PM

  Authors

  • Ruhong Zhou

  • Xin Li

  • Jingyuan Li

  • Maria Eleftheriou

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• Metastable States and Population Dynamics in the Linkage Isomer Compound Sodium-nitro-prusside

  ORAL

  March 14, 2006, 4:30 PM – March 14, 2006, 4:42 PM

  Authors

  • Bernard Delley

    • Paul-Scherrer-Institut
    • Paul-Scherrer-Institut (PSI)

  • J\"urg Schefer

    • Paul Scherrer Institut Switzerland

  • Dominik Schaniel

  • Theo Woike

    • U. Cologne

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• Effect of the substrate-adsorbate coupling on the dispersion of phonons of CO on Cu(001).

  ORAL

  March 14, 2006, 4:42 PM – March 14, 2006, 4:54 PM

  Authors

  • Talat S. Rahman

    • Kansas State University
    • Physics Department, Kansas State University
    • Department of Physics, Kansas State University, Manhattan, KS 66506
    • Physics Department Kansas State University
    • Department of Physics, Kansas State University, Manhattan, USA

  • Klaus Peter Bohnen

    • Forschungzentrum Karlsruhe

  • Marisol Alcantara Ortigoza

    • Kansas State University

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• Theory of Electronic Structure and Nuclear Quadrupole Interactions in the BF3-NH3 Complex

  ORAL

  March 14, 2006, 4:54 PM – March 14, 2006, 5:06 PM

  Authors

  • R.H. Pink

  • Dip N. Mahato

  • M.B. Huang

  • T.P. Das

    • State University of New York at Albany
    • SUNY Albany

  • Archana Dubey

    • University of Central Florida, Orlando

  • Lee Chow

    • University of Central Florida, Orlando
    • UCF, Orlando
    • UCF Orlando

  • Mahendra K. Mahanti

    • NEHU Shillong, India

  • R.H. Scheicher

    • Michigan Technological University, Houghton
    • MTU, Houghton
    • MTU Houghton
    • Michigan Technological University. Houghton

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• Theory of Nuclear Quadrupole Interaction in Trifluoro-Aminoboranes [BF$_{3}$-NH$_{3-X}$(CH$_{3})_{X}$]

  ORAL

  March 14, 2006, 5:06 PM – March 14, 2006, 5:18 PM

  Authors

  • Mahendra K. Mahanti

    • NEHU Shillong, India

  • Archana Dubey

    • University of Central Florida, Orlando

  • H.P. Saha

  • Lee Chow

    • University of Central Florida, Orlando
    • UCF, Orlando
    • UCF Orlando

  • R.H. Scheicher

    • Michigan Technological University, Houghton
    • MTU, Houghton
    • MTU Houghton
    • Michigan Technological University. Houghton

  • R.H. Pink

  • Dip N. Mahato

  • M.B. Huang

  • T.P. Das

    • State University of New York at Albany
    • SUNY Albany

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• Electron Distribution in Solid BF$_{3}$ and BF$_{3}$ -- NH$_{3}$ -- Associated Nuclear Quadrupole Interactions

  ORAL

  March 14, 2006, 5:18 PM – March 14, 2006, 5:30 PM

  Authors

  • Dip N. Mahato

  • R.H. Pink

  • M.B. Huang

  • T.P. Das

    • State University of New York at Albany
    • SUNY Albany

  • Archana Dubey

    • University of Central Florida, Orlando

  • Lee Chow

    • University of Central Florida, Orlando
    • UCF, Orlando
    • UCF Orlando

  • Mahendra K. Mahanti

    • NEHU Shillong, India

  • R.H. Scheicher

    • Michigan Technological University, Houghton
    • MTU, Houghton
    • MTU Houghton
    • Michigan Technological University. Houghton

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