Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications I

Presentations

• Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics (2020): New Developments in Many-Body Electronic Structure Inspired by Advances in Experimental Light Science

  Invited

  March 15, 2021, 8:00 AM – March 15, 2021, 8:36 AM

  Presenters

  • Anna Krylov

    • Univ of Southern California
    • Department of Chemistry, University of Southern California

  Authors

  • Anna Krylov

    • Univ of Southern California
    • Department of Chemistry, University of Southern California

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• Foundations, Reflections and Applications of Time-dependent Orbital-free Density Functional Theory

  ORAL

  March 15, 2021, 8:36 AM – March 15, 2021, 8:48 AM

  Presenters

  • Kaili Jiang

    • Rutgers University, Newark

  Authors

  • Kaili Jiang

    • Rutgers University, Newark

  • Xuecheng Shao

    • Rutgers University, Newark

  • Michele Pavanello

    • Rutgers University, Newark

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• Deriving Density Functionals

  ORAL

  March 15, 2021, 8:48 AM – March 15, 2021, 9:00 AM

  Presenters

  • Pavel Okun

    • University of California, Irvine

  Authors

  • Pavel Okun

    • University of California, Irvine

  • Kieron Burke

    • University of California, Irvine

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• Correlation functionals from the Møller-Plesset adiabatic connection: Accurate description of noncovalent interactions

  ORAL

  March 15, 2021, 9:00 AM – March 15, 2021, 9:12 AM

  Presenters

  • Timothy Daas

    • Vrije Universiteit Amsterdam

  Authors

  • Timothy Daas

    • Vrije Universiteit Amsterdam

  • Eduardo Fabiano

    • Istituto Italiano di Tecnologia

  • Fabio Della Sala

    • Istituto Italiano di Tecnologia

  • Paola Gori Giorgi

    • Vrije Universiteit Amsterdam

  • Stefan Vuckovic

    • University of California, Irvine

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• Systematic Improvement of Molecular Excited State Calculations by Inclusion of Nuclear Quantum Motion

  ORAL

  March 15, 2021, 9:12 AM – March 15, 2021, 9:24 AM

  Presenters

  • Antonios Alvertis

    • Univ of Cambridge

  Authors

  • Timothy Hele

    • University College London

  • Bartomeu Monserrat

    • Cavendish Laboratory, University of Cambridge
    • Univ of Cambridge

  • Antonios Alvertis

    • Univ of Cambridge

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• Metabolite Structure Assignment Using <i>in silico</i> NMR and Collision Cross Section (CCS) Techniques

  Invited

  March 15, 2021, 9:24 AM – March 15, 2021, 10:00 AM

  Presenters

  • Kenneth Merz

    • Michigan State University

  Authors

  • Kenneth Merz

    • Michigan State University

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• Relaxing in No Man’s Land: Structural Relaxation of Water from 170 – 260 K

  ORAL

  March 15, 2021, 10:00 AM – March 15, 2021, 10:12 AM

  Presenters

  • Loni Kringle

    • Pacific Northwest National Laboratory

  Authors

  • Loni Kringle

    • Pacific Northwest National Laboratory

  • Wyatt A. Thornley

    • Pacific Northwest National Laboratory

  • Bruce D Kay

    • Pacific Northwest National Laboratory

  • Greg Allen Kimmel

    • Pacific Northwest National Laboratory

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• Structural and Dynamical Fingerprints of the Anomalous Dielectric Properties of Water Under Confinement

  ORAL

  March 15, 2021, 10:12 AM – March 15, 2021, 10:24 AM

  Presenters

  • Iman Ahmadabadi

    • University of Maryland, College Park
    • Physics, Sharif University of Technology

  Authors

  • Iman Ahmadabadi

    • University of Maryland, College Park
    • Physics, Sharif University of Technology

  • Ali Esfandiar

    • Physics, Sharif University of Technology

  • Ali Hassanali

    • International Center for Theoretical Physics

  • Mohammad Reza Ejtehadi

    • Physics, Sharif University of Technology

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• Dynamics of water and ions confined between charged surfaces

  ORAL

  March 15, 2021, 10:24 AM – March 15, 2021, 10:36 AM

  Presenters

  • Abhay Goyal

    • Georgetown University

  Authors

  • Francis Dragulet

    • Georgetown University

  • Abhay Goyal

    • Georgetown University

  • Emanuela Del Gado

    • Georgetown University
    • Department of Physics, Institute for Soft Matter Synthesis and Metrology, Georgetown University, Washington, D.C. 20057, USA

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• Hydration dynamics and collection motions in aqueous Cytochrome c

  ORAL

  March 15, 2021, 10:36 AM – March 15, 2021, 10:48 AM

  Presenters

  • Abhishek K

    • Virginia Tech
    • Department of Physics and Center for Soft Matter and Biological Physics, Virginia Tech

  Authors

  • Abhishek K

    • Virginia Tech
    • Department of Physics and Center for Soft Matter and Biological Physics, Virginia Tech

  • Vinh Q Nguyen

    • Virginia Tech
    • Department of Physics and Center for Soft Matter and Biological Physics, Virginia Tech

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• Visualization of Vibrations of Protons and Oxygens and Proton Transport in the Melted Ice Lattice of Pure Liquid Water Using Blender Animation

  ORAL

  March 15, 2021, 10:48 AM – March 15, 2021, 11:00 AM

  Presenters

  • Cindy Tianhui Jie

    • 2023 Class, Massachusetts Institute of Technology

  Authors

  • Cindy Tianhui Jie

    • 2023 Class, Massachusetts Institute of Technology

  • Bin B. Jie

    • CTSA.US, LLC, Florida, USA

  • Chihtang Sah

    • Department of Physics, Xiamen University, China

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