Time-dependent and Time-independent Approaches (B)

Presentations

• Towards the calculation of multidimensional vibrational spectra

  Invited

  March 5, 2019, 8:00 AM – March 5, 2019, 8:36 AM

  Presenters

  • Kenneth Ruud

    • Hylleraas Centre for Quantum Molecular Sciences, University of Tromso
    • Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway

  Authors

  • Kenneth Ruud

    • Hylleraas Centre for Quantum Molecular Sciences, University of Tromso
    • Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway

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• Anharmonicity and vibrational coupling from ab-initio molecular dynamics

  Invited

  March 5, 2019, 8:36 AM – March 5, 2019, 9:12 AM

  Presenters

  • Nadia Rega

    • Chemical Sciences, University of Naples Federico II
    • Department of Chemical Sciences, University of Napoli Federico II

  Authors

  • Nadia Rega

    • Chemical Sciences, University of Naples Federico II
    • Department of Chemical Sciences, University of Napoli Federico II

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• UV Photodissociation Dynamics of Bromoform Studied by Ultrafast Inner-Shell Transient Absorption Spectroscopy

  ORAL

  March 5, 2019, 9:12 AM – March 5, 2019, 9:24 AM

  Presenters

  • Han Wang

    • Rensselaer Polytechnic Institute
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  Authors

  • Han Wang

    • Rensselaer Polytechnic Institute
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  • Benjamin W Toulson

    • LBNL
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  • Mario Borgwardt

    • LBNL
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  • Oliver Gessner

    • LBNL
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  • David Prendergast

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

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• Probing Ultrafast Dissociation Dynamics of Pentafluorobenzene Cation (C₆F₅H⁺) with Electrons

  ORAL

  March 5, 2019, 9:24 AM – March 5, 2019, 9:36 AM

  Presenters

  • Ming-Fu Lin

    • SLAC
    • SLAC National Accelerator Laboratory

  Authors

  • Ming-Fu Lin

    • SLAC
    • SLAC National Accelerator Laboratory

  • Xiaozhe Shen

    • SLAC National Accelerator Laboratory

  • Pedro Nunes

    • Department of Physics and Astronomy, UNIVERSITY OF NEBRASKA–LINCOLN

  • Jie Yang

    • SLAC National Accelerator Laboratory

  • Renkai Li

    • SLAC National Accelerator Laboratory

  • Stephen Weathersby

    • SLAC National Accelerator Laboratory

  • Rob Parrish

    • Department of Chemistry, Stanford University

  • Todd Martinez

    • Department of Chemistry, Stanford University

  • Martin Centurion

    • Department of Physics and Astronomy, UNIVERSITY OF NEBRASKA–LINCOLN

  • Thomas Jacob Arcangelo Wolf

    • SLAC National Accelerator Laboratory

  • Xijie Wang

    • SLAC National Accelerator Laboratory
    • SLAC

  • Michael Minitti

    • SLAC National Accelerator Laboratory

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• State-resolved thermal reaction rate from ring-polymer surface hopping

  ORAL

  March 5, 2019, 9:36 AM – March 5, 2019, 9:48 AM

  Presenters

  • Xuecheng Tao

    • Caltech

  Authors

  • Xuecheng Tao

    • Caltech

  • Philip Shushkov

    • Caltech

  • Thomas Miller

    • Caltech

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• Mapping of the Excited State Potential Energy Surface during Molecular Photo-isomerization to Control Chemical Reactions

  ORAL

  March 5, 2019, 9:48 AM – March 5, 2019, 10:00 AM

  Presenters

  • Rachel Glenn

    • Michigan State, Virginia Tech

  Authors

  • Rachel Glenn

    • Michigan State, Virginia Tech

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• Modeling Molecular Spectra with Interpretable Atomistic Neural Networks

  ORAL

  March 5, 2019, 10:00 AM – March 5, 2019, 10:12 AM

  Presenters

  • Michael Gastegger

    • Technical University of Berlin

  Authors

  • Michael Gastegger

    • Technical University of Berlin

  • Kristof T Schütt

    • Technical University of Berlin

  • Huziel Sauceda

    • Theory Department, Fritz Haber Institute of the MPG
    • Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Technical University of Berlin

  • Klaus-Robert Müller

    • Machine Learning Group, Technische Universität Berlin
    • Technical University of Berlin
    • Machine Learning/Intelligent Data Analysis, Technische Universität Berlin

  • Alexandre Tkatchenko

    • University of Luxembourg
    • FSTC, University of Luxembourg
    • Physics and Materials Science Research Unit, University of Luxembourg
    • Physics and Materials Science Reasearch Unit, University of Luxembourg
    • Physics and Materials Science Research Unit, Université du Luxembourg

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