Condensed Phase Dynamics and Structure

Presentations

• Temperature and Lengthscale Dependence of Solvophobic Solvation in a Water-like Liquid

  ORAL

  March 22, 2011, 2:30 PM – March 22, 2011, 2:42 PM

  Authors

  • John Dowdle

    • University of Texas at Austin

  • Peter Rossky

    • University of Texas at Austin
    • University of Texas Austin

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• Effects of Physical Confinement on the Hysteresis between Melting and Freezing Temperatures of Decanol

  ORAL

  March 22, 2011, 2:42 PM – March 22, 2011, 2:54 PM

  Authors

  • Samuel Amanuel

    • Department of Physics and Astronomy, Union College, Schenectady, NY 12308

  • Jargalsaikhan Dulmaa

    • Department of Physics and Astronomy, Union College, Schenectady, NY 12308

  • Amer Khraisat

    • Department of Physics and Astronomy, Union College, Schenectady, NY 12308

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• Evaluating the Liquid Liquid Phase Transition Hypothesis of Supercoooled Water

  ORAL

  March 22, 2011, 2:54 PM – March 22, 2011, 3:06 PM

  Authors

  • David Limmer

    • University of California, Berkeley

  • David Chandler

    • University of California, Berkeley

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• Anomalous lattice parameter isotope-shift in hexagonal ice Ih from first principle calculations

  ORAL

  March 22, 2011, 3:06 PM – March 22, 2011, 3:18 PM

  Authors

  • Bet\"{u}l Pamuk

    • Stony Brook University

  • Marivi Fernandez-Serra

    • Stony Brook university
    • Stony Brook University

  • Philip B. Allen

    • Stony Brook University

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• Local effects in the X-ray absorption spectrum of salt water

  ORAL

  March 22, 2011, 3:18 PM – March 22, 2011, 3:30 PM

  Authors

  • Eric Schwegler

    • LLNL
    • Lawrence Livermore National Laboratory, Livermore CA
    • Lawrence Livermore National Laboratory

  • Heather Kulik

    • Stanford University

  • Nicola Marzari

    • Oxford University
    • University of Oxford

  • Alfredo Correa

    • Lawrence Livermore National Laboratory

  • David Prendergast

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL)
    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA
    • Department of Chemistry \& Department of Physics, Unversity of California, Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • UC Davis
    • University of California-Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Univeristy of California, Davis
    • University of California Davis, Davis, CA95616
    • University of California, Davis, USA

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• Nuclear momentum distribution and potential energy surface in hexagonal ice

  ORAL

  March 22, 2011, 3:30 PM – March 22, 2011, 3:42 PM

  Authors

  • Lin Lin

    • Princeton University

  • Joseph Morrone

    • Columbia University

  • Roberto Car

    • Princeton University

  • Michele Parrinello

    • ETH Zurich

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• The quantum nature of the hydrogen bond: insight from path-integral molecular dynamics

  ORAL

  March 22, 2011, 3:42 PM – March 22, 2011, 3:54 PM

  Authors

  • Brent Walker

    • London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, U.K

  • Xin-Zheng Li

    • London Centre for Nanotechnology and Department of Chemistry, University College London
    • London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, U.K

  • Angelos Michaelides

    • London Centre for Nanotechnology and Department of Chemistry, University College London
    • University College London
    • London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, U.K

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• Hydration phase diagram for BaO terminated BaTiO$_3$

  ORAL

  March 22, 2011, 3:54 PM – March 22, 2011, 4:06 PM

  Authors

  • John Mark Martirez

    • Department of Chemistry, University of Pennsylvania

  • Wissam Al-Saidi

    • Department of Chemical and Petroleum Engineering, University of Pittsburgh

  • Andrew Rappe

    • Department of Chemistry, University of Pennsylvania

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• ABSTRACT WITHDRAWN

  March 22, 2011, 4:06 PM – March 22, 2011, 4:18 PM

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• Topological reaction coordinates to explore the structure of atomic clusters and organic molecule isomers from first principles

  ORAL

  March 22, 2011, 4:18 PM – March 22, 2011, 4:30 PM

  Authors

  • Fabio Pietrucci

    • CECAM EPF Lausanne (CH)

  • Wanda Andreoni

    • CECAM and Institut de Th\'eorie des Ph\'enom\`enes Physique EPF Lausanne (CH)

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• Transport through a quantum dot with excitonic dot-lead coupling

  ORAL

  March 22, 2011, 4:30 PM – March 22, 2011, 4:42 PM

  Authors

  • Florian Elste

    • Columbia University

  • David R. Reichman

    • Columbia University

  • Andrew J. Millis

    • Columbia University

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• Spectroscopic and Theoretical Investigations of the Potential Energy Surfaces of Molecules with Intramolecular $\pi $-type Hydrogen Bonding

  ORAL

  March 22, 2011, 4:42 PM – March 22, 2011, 4:54 PM

  Authors

  • Esther Ocola

    • Texas A\&M University

  • Hee-Won Shin

    • Texas A\&M University

  • Abdulaziz Al-Saadi

    • Texas A\&M University

  • Jaan Laane

    • Texas A\&M University

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• Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and its Isotopomers

  ORAL

  March 22, 2011, 4:54 PM – March 22, 2011, 5:06 PM

  Authors

  • Jaan Laane

    • Texas A\&M University

  • Praveenkumar Boopalachandran

    • Texas A\&M University

  • Norman Craig

    • Oberlin College

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• Transition and Excited States of 1,1'-azo-bis-1,2,3-triazole

  ORAL

  March 22, 2011, 5:06 PM – March 22, 2011, 5:18 PM

  Authors

  • Vladimir Goncharov

    • Vanderbilt University

  • Olga Goncharova

    • Vertex Pharmaceuticals Inc.

  • Kalman Varga

    • Vanderbilt University Department of Physics and Astronomy
    • Vanderbilt University
    • Vanderbilt Univeristy

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• Importance of Electronic Relaxation for Inter-Coulombic Decay in Aqueous Systems

  ORAL

  March 22, 2011, 5:18 PM – March 22, 2011, 5:30 PM

  Authors

  • David Prendergast

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL)
    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab

  • Craig P. Schwartz

    • Chemistry Dept., University of California, Berkeley and Chemical Sciences, LBNL

  • Richard J. Saykally

    • Chemistry Dept., University of California, Berkeley and Chemical Sciences, LBNL

  • Shervin Fatehi

    • Kenneth S. Pitzer Center for Theoretical Chemistry, University of California

  • Keith V. Lawler

    • Chemical Sciences, LBNL

  • C. William McCurdy

    • Chemical Sciences, LBNL and Departments of Applied Science and Chemistry, University of California, Davis

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