Chemical Physics of Hydrogen Bonding IV

Presentations

• Water confined between hydrophobic and hydrophilic plates

  ORAL

  March 15, 2017, 8:00 AM – March 15, 2017, 8:12 AM

  Authors

  • Zhenghan Gao

    • Department of Physics, Columbia University, New York

  • Nicolas Giovambattista

    • Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York

  • Ozgur Sahin

    • Department of Physics, Columbia University, New York

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• Structural characterizations of water-metal interfaces with large-scale first principles molecular dynamics

  ORAL

  March 15, 2017, 8:12 AM – March 15, 2017, 8:24 AM

  Authors

  • Kevin Ryczko

    • University of Ontario Institute of Technology

  • Isaac Tamblyn

    • National Research Council of Canada / University of Ontario Institute of Technology

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• Dynamics of N-methylacetamide in methanol via ab initio molecular dynamics

  ORAL

  March 15, 2017, 8:24 AM – March 15, 2017, 8:36 AM

  Authors

  • Vivek K. Yadav

    • ICMS, Temple University, Philadelphia

  • Michael L. Klein

    • ICMS, Temple University, Philadelphia

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• Predicting the electronic properties of aqueous solutions from first-principles

  ORAL

  March 15, 2017, 8:36 AM – March 15, 2017, 8:48 AM

  Authors

  • Eric Schwegler

    • Lawrence Livermore National Laboratory

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory

  • Marco Govoni

    • University of Chicago and Argonne National Laboratory

  • Robert Seidel

    • University of Southern California

  • Stephen Bradforth

    • University of Southern California

  • Giulia Galli

    • University of Chicago and Argonne National Laboratory

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• Wetting transitions in alkane-water systems for nanodroplets and planar interfaces

  ORAL

  March 15, 2017, 8:48 AM – March 15, 2017, 9:00 AM

  Authors

  • Pauf Neupane

    • Missouri University of Science and Technology

  • Fawaz Hrahsheh

    • King Fahd University of Petroleum and Minerals and Missouri University of Science and Technology

  • Gerald Wilemski

    • Missouri University of Science and Technology

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• Qualitative differences between simulations and experiments of confined glasses

  ORAL

  March 15, 2017, 9:00 AM – March 15, 2017, 9:12 AM

  Authors

  • Robert Riggleman

    • Univ of Pennsylvania
    • University of Pennsylvania

  • Yue Zhang

    • University of Pennsylvania

  • Zahra Fakhraai

    • University of Pennsylvania

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• Accuracy of Density Functional Theory to Predict Vapor-Liquid Equilibria

  ORAL

  March 15, 2017, 9:12 AM – March 15, 2017, 9:24 AM

  Authors

  • Neeraj Rai

    • Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University
    • Mississippi State University
    • Dave C. Swalm School of Chemical Engineering, Mississippi State University and Center for Advanced Vehicular Systems, Mississippi State University

  • Himanshu Goel

    • Mississippi State University

  • Zachary Windom

    • Mississippi State University

  • Charles Butler

    • Mississippi State University

  • Amber Jackson

    • Mississippi State University

  • Anna Taconi

    • Mississippi State University

  • Breanna Ellis

    • Mississippi State University

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• Structural and functional analysis of glycoprotein butyrylcholinesterase using atomistic molecular dynamics

  ORAL

  March 15, 2017, 9:24 AM – March 15, 2017, 9:36 AM

  Authors

  • Austen Bernardi

    • Univ of California - Davis

  • Roland Faller

    • Univ of California - Davis
    • University of California, Davis

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• Multiscale modeling for confined fluids in open framework materials.

  ORAL

  March 15, 2017, 9:36 AM – March 15, 2017, 9:48 AM

  Authors

  • Jianzhong Wu

    • University of California, Riverside
    • UC Riverside

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• Molecular insights into early stage aggregation of di-Fmoc-L-lysine in binary mixture of organic solvent and water

  ORAL

  March 15, 2017, 9:48 AM – March 15, 2017, 10:00 AM

  Authors

  • Md Masrul Huda

    • Mississippi State University

  • Neeraj Rai

    • Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University
    • Mississippi State University
    • Dave C. Swalm School of Chemical Engineering, Mississippi State University and Center for Advanced Vehicular Systems, Mississippi State University

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• Structural and Physical Properties of Ionic Liquid Mixtures

  ORAL

  March 15, 2017, 10:00 AM – March 15, 2017, 10:12 AM

  Authors

  • Seoncheol Cha

    • Department of Physics, Sogang University

  • Doseok Kim

    • Department of Physics, Sogang University

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• Cl- solution studied by \textit{ab initio} molecular dynamics considering nuclear quantum effect on proton

  ORAL

  March 15, 2017, 10:12 AM – March 15, 2017, 10:24 AM

  Authors

  • Zhaoru Sun

    • Temple University

  • Mohan Chen

    • Temple University

  • Xifan Wu

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

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• Retardation of Bulk Water Dynamics by Disaccharide Osmolytes

  ORAL

  March 15, 2017, 10:24 AM – March 15, 2017, 10:36 AM

  Authors

  • Nimesh Shukla

    • Wesleyan University

  • Lee Chen

    • Wesleyan University

  • Enrico Pomarico

    • École Polytechnique Fédérale de Lausanne

  • Majed Chergui

    • École Polytechnique Fédérale de Lausanne

  • Christina Othon

    • Wesleyan University

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• Two different ground states in K-doped polyacenes

  ORAL

  March 15, 2017, 10:36 AM – March 15, 2017, 10:48 AM

  Authors

  • Satoshi Heguri

    • Tohoku University
    • WPI-AIMR, Tohoku University

  • Quynh Phan Thi Nhu

    • Tohoku University

  • hiroyuki tamura

    • Tohoku University

  • takehito nakano

    • Osaka University

  • yasuo nozue

    • Osaka University

  • katsumi tanigaki

    • Tohoku University

  View abstract →