Focus Session: Solvation, Dynamics, and Reactivity in Complex Environments III

Presentations

• Time-dependent density-functional theory for real-time electronic dynamics on material surfaces

  ORAL

  March 6, 2014, 8:00 AM – March 6, 2014, 8:12 AM

  Authors

  • Rulin Wang

    • Univ of Sci \& Tech of China

  • Dong Hou

    • Univ of Sci \& Tech of China

  • Xiao Zheng

    • Univ of Sci \& Tech of China

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• The electrostatic double layer of Pt/water interfaces from first principles molecular dynamics

  ORAL

  March 6, 2014, 8:12 AM – March 6, 2014, 8:24 AM

  Authors

  • Clotilde Cucinotta

    • Trinity College Dublin

  • Pietro Ballone

    • University of Rome

  • Stefano Sanvito

    • Trinity College Dublin
    • Trinity College Dublin, Ireland

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• Venturing into the kinetics and mechanism of nanoconfined solid-state reactions: Trimerization of sodium dicyanamide in nanopores

  ORAL

  March 6, 2014, 8:24 AM – March 6, 2014, 8:36 AM

  Authors

  • Benjamin Yancey

    • UAB
    • University of Alabama at Birmingham

  • Sergey Vyazovkin

    • University of Alabama at Birmingham

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• Water adsorption and proton conduction in metal-organic frameworks: Insights from molecular simulations

  COFFEE_KLATCH · Invited

  March 6, 2014, 8:36 AM – March 6, 2014, 9:12 AM

  Authors

  • Francesco Paesani

    • University of California, San Diego

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• Simulating and Modeling Transport Through Atomically Thin Membranes

  ORAL

  March 6, 2014, 9:12 AM – March 6, 2014, 9:24 AM

  Authors

  • Joseph Ostrowski

    • University of Colorado, Boulder

  • Joel Eaves

    • University of Colorado, Boulder
    • The University of Colorado at Boulder

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• Theoretical analysis on ion transport through polymer networks in electrochemical capacitors

  ORAL

  March 6, 2014, 9:24 AM – March 6, 2014, 9:36 AM

  Authors

  • Jos W. Zwanikken

    • Northwestern University

  • Yufei Jing

    • Northwestern University
    • Department of Material Science Engineering

  • Vikram Jadhao

    • Northwestern University

  • Charles Sing

    • Northwestern Univ
    • Northwestern University

  • Niels Boon

    • Northwestern University

  • Monica Olvera de la Cruz

    • Northwestern University
    • Northwestern Univ
    • Northwestern University, Department of Materials Science and Engineering, Evanston, IL 60208
    • Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208

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• Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms

  ORAL

  March 6, 2014, 9:36 AM – March 6, 2014, 9:48 AM

  Authors

  • Joshua S. Kretchmer

    • Cal Inst of Tech (Caltech)

  • Thomas F. Miller III

    • Cal Inst of Tech (Caltech)
    • California Institute of Technology

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• Wetting of hydrophobic and nanostructured surfaces

  COFFEE_KLATCH · Invited

  March 6, 2014, 9:48 AM – March 6, 2014, 10:24 AM

  Authors

  • Alenka Luzar

    • Virginia Commonwealth University

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• Memory in 2D FT Spectra of Quantum Dots

  ORAL

  March 6, 2014, 10:24 AM – March 6, 2014, 10:36 AM

  Authors

  • Samuel Park

    • University of Colorado Boulder
    • Univ of Colorado - Boulder

  • Dmitry Baranov

    • University of Colorado Boulder
    • Univ of Colorado - Boulder

  • Byungmoon Cho

    • University of Colorado Boulder
    • Univ of Colorado - Boulder

  • Trevor Courtney

    • Univ of Colorado - Boulder

  • David Jonas

    • University of Colorado Boulder
    • Univ of Colorado - Boulder

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• First-principles study of single water interactions with theLaMnO$_3$ surface in the presence of defects, Sr substitution and varied surface morphologies

  ORAL

  March 6, 2014, 10:36 AM – March 6, 2014, 10:48 AM

  Authors

  • Chris Billman

    • Dept. of Physics and Quantum Theory Project, University of Florida

  • Hai-Ping Cheng

    • Dept. of Physics and Quantum Theory Project, University of Florida
    • Dept of Phys. Quantum Theory Project, University of Florida
    • Department of Physics and Quantum Theory Project, University of Florida, Gainesville, FL 32611

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• Nucleus-Coupled Electron Transfer Mechanism for TiO2-Catalyzed Water Splitting

  ORAL

  March 6, 2014, 10:48 AM – March 6, 2014, 11:00 AM

  Authors

  • Yiyang Sun

    • Rensselaer Polytechnic Institute

  • Michael Lucking

    • Rensselaer Polytechnic Institute

  • Damien West

    • Rensselaer Polytechnic Institute

  • Shengbai Zhang

    • Rensselaer Polytechnic Institute

  View abstract →