Chemical Physics of Hydrogen Bonding I

Presentations

• Unravelling the structure and dynamics of concentrated aqueous proton defects using simulations incorporating both nuclear and electronic quantum effects.

  COFFEE_KLATCH · Invited

  March 13, 2017, 8:00 AM – March 13, 2017, 8:36 AM

  Authors

  • Thomas Markland

    • Stanford University

  View abstract →

• Dielectric Spectroscopy of Water: From Collective Relaxation to Quantum Effects

  COFFEE_KLATCH · Invited

  March 13, 2017, 8:36 AM – March 13, 2017, 9:12 AM

  Authors

  • Alexei Sokolov

    • University of Tennessee-Knoxville
    • University of Tennessee and Oak Ridge National Laboratory

  View abstract →

• Theoretical and Computational Studies of the IR Spectra of Small Water and Protonated Water Clusters

  COFFEE_KLATCH · Invited

  March 13, 2017, 9:12 AM – March 13, 2017, 9:48 AM

  Authors

  • Joel Bowman

    • Emory University

  View abstract →

• Effects of the hydrogen-bonded network on the molecular polarizability of water

  ORAL

  March 13, 2017, 9:48 AM – March 13, 2017, 10:00 AM

  Authors

  • Deyu Lu

    • Brookhaven National Laboratory
    • Brookhaven Natl Lab

  View abstract →

• The Molecular Structural and Electronic Properties of Liquid Water by {\it ab initio} Molecular Dynamics Simulation Based on SCAN Density Functional

  ORAL

  March 13, 2017, 10:00 AM – March 13, 2017, 10:12 AM

  Authors

  • Lixin Zheng

    • Department of Physics, Temple University

  • Zhaoru Sun

    • Department of Physics, Temple University

  • Xifan Wu

    • Temple University
    • Physics Department, Temple University
    • Department of Physics, Temple University

  View abstract →

• Quantum nature of protons in water probed by scanning tunneling microscopy and spectroscopy

  ORAL

  March 13, 2017, 10:12 AM – March 13, 2017, 10:24 AM

  Authors

  • Jing Guo

    • Peking Univ

  • Jing-Tao Lü

    • Huazhong University of Science and Technology

  • Yexin Feng

    • Hunan University

  • Ji Chen

    • University College London

  • Jinbo Peng

    • Peking Univ

  • Zeren Lin

    • Peking Univ

  • Xiangzhi Meng

    • Peking Univ

  • Zhichang Wang

    • Peking Univ

  • Xin-Zheng Li

    • Peking Univ

  • En-Ge Wang

    • Peking Univ

  • Ying Jiang

    • Peking Univ

  View abstract →

• Why does hydronium diffuse much faster than hydroxide in liquid water?

  ORAL

  March 13, 2017, 10:24 AM – March 13, 2017, 10:36 AM

  Authors

  • Mohan Chen

    • Department of Physics, Temple University

  • Lixin Zheng

    • Department of Physics, Temple University

  • Biswajit Santra

    • Princeton University
    • Department of Chemistry, Princeton University

  • Hsin-Yu Ho

    • Department of Chemistry, Princeton University

  • Robert DiStasio Jr.

    • Cornell Univ
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University

  • Michael Klein

    • Institute for Computational Molecular Science, Temple University

  • Roberto Car

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

  • Xifan Wu

    • Temple University
    • Physics Department, Temple University
    • Department of Physics, Temple University

  View abstract →

• Discovering local order parameters in liquid water using machine learning

  ORAL

  March 13, 2017, 10:36 AM – March 13, 2017, 10:48 AM

  Authors

  • Adrian Soto

    • Stony Brook University

  • Deyu Lu

    • Brookhaven National Laboratory
    • Brookhaven Natl Lab

  • Shinjae Yoo

    • Brookhaven National Laboratory

  • Marivi Fernandez-Serra

    • Stony Brook University
    • Department of Physics and Astronomy, Stony Brook University, NY
    • State Univ of NY- Stony Brook

  View abstract →

• Conformation-Specific Infrared and Ultraviolet Spectroscopy of Cold [YAPAA$+$H]$^{\mathrm{+}}$ and [YGPAA$+$H]$^{\mathrm{+}}$ Ions

  ORAL

  March 13, 2017, 10:48 AM – March 13, 2017, 11:00 AM

  Authors

  • Andrew DeBlase

    • Purdue Univ

  • Christopher Harrilal

    • Purdue Univ

  • John Lawler

    • Purdue Univ

  • Nicole Burke

    • Purdue Univ

  • Scott McLuckey

    • Purdue Univ

  • Zwier Timothy

    • Purdue University
    • Purdue Univ

  View abstract →