Assigning Structures to Spectra Using Density Functional Theory: Method and Applications III

Presentations

• Electronic and molecular structural dependence of metal oxide cluster reactions with water

  Invited

  March 17, 2021, 8:00 AM – March 17, 2021, 8:36 AM

  Presenters

  • Caroline Jarrold

    • Indiana Univ - Bloomington

  Authors

  • Caroline Jarrold

    • Indiana Univ - Bloomington

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• Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by deep neural network

  ORAL

  March 17, 2021, 8:36 AM – March 17, 2021, 8:48 AM

  Presenters

  • Chunyi Zhang

    • Department of physics, Temple University
    • Temple University

  Authors

  • Chunyi Zhang

    • Department of physics, Temple University
    • Temple University

  • Mohan Chen

    • Peking University

  • Linfeng Zhang

    • Program in Applied and Computational Mathematics, Princeton University
    • Princeton University
    • Beijing Institute of Big Data Research
    • Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

  • Michael L Klein

    • Chemistry, Temple University
    • Temple University

  • John Perdew

    • Physics, Temple University
    • Temple University
    • Physics, Temple Univesrity
    • Department of Physics and Department of Chemistry, Temple University
    • Department of Physics, Temple University

  • Xifan Wu

    • Department of physics, Temple University
    • Temple University

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• First principles simulations of the liquid-liquid transition in water using deep neural networks

  ORAL

  March 17, 2021, 8:48 AM – March 17, 2021, 9:00 AM

  Presenters

  • Thomas Edward Gartner

    • Princeton University
    • Department of Chemistry, Princeton University

  Authors

  • Thomas Edward Gartner

    • Princeton University
    • Department of Chemistry, Princeton University

  • Linfeng Zhang

    • Program in Applied and Computational Mathematics, Princeton University
    • Princeton University
    • Beijing Institute of Big Data Research
    • Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

  • Pablo Piaggi

    • Princeton University
    • Department of Chemistry, Princeton University

  • Roberto Car

    • Department of Chemistry, Princeton University
    • Princeton University
    • Department of Chemistry, Princeton University, Princeton, NJ 08544, USA

  • Athanassios Panagiotopoulos

    • Department of Chemical & Biological Engineering, Princeton University

  • Pablo Gaston Debenedetti

    • Department of Chemical & Biological Engineering, Princeton University

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• Modeling electron detachment with efficient electronic structure methods

  Invited

  March 17, 2021, 9:00 AM – March 17, 2021, 9:36 AM

  Presenters

  • Hrant Hratchian

    • University of California, Merced

  Authors

  • Hrant Hratchian

    • University of California, Merced

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• Time-reversible high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory

  ORAL

  March 17, 2021, 9:36 AM – March 17, 2021, 9:48 AM

  Presenters

  • Julien Roulet

    • Ecole Polytechnique Federale de Lausanne

  Authors

  • Julien Roulet

    • Ecole Polytechnique Federale de Lausanne

  • Jiri Vanicek

    • Ecole Polytechnique Federale de Lausanne
    • Laboratory of Theoretical Physical Chemistry, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne

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• Structural Anharmonicity Provides a New Prospective of Vibrational Frequency Shifts in Ferroelectric and Antiferroelectric Materials

  ORAL

  March 17, 2021, 9:48 AM – March 17, 2021, 10:00 AM

  Presenters

  • Sydney N Lavan

    • Wayne State University

  Authors

  • Sydney N Lavan

    • Wayne State University

  • Cathleen A Saraza

    • Wayne State University

  • Kanwar Bhular

    • Wayne State University

  • Sardou Sabeyo-Yonta

    • Wayne State University

  • Adedayo M Sanni

    • Wayne State University

  • Aaron S Rury

    • Wayne State University

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• Manipulating spin and electrostatic effects in organic semiconductors

  Invited

  March 17, 2021, 10:00 AM – March 17, 2021, 10:36 AM

  Presenters

  • David Beljonne

    • University of Mons

  Authors

  • David Beljonne

    • University of Mons

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• Probing the unpaired Fe spins across the spin crossover of [Fe(L1)(bipy)]_n coordination polymer by X-ray photoemission spectroscopy

  ORAL

  March 17, 2021, 10:36 AM – March 17, 2021, 10:48 AM

  Presenters

  • Thilini Ekanayaka

    • Department of Physics and Astronomy, University of Nebraska - Lincoln

  Authors

  • Thilini Ekanayaka

    • Department of Physics and Astronomy, University of Nebraska - Lincoln

  • Hannah Kurz

    • Inorganic Chemistry IV, University of Bayreuth.

  • Ashley S. Dale

    • Department of Physics, Indiana University Purdue University-Indianapolis

  • Guanhua Hao

    • Department of Physics and Astronomy, University of Nebraska - Lincoln

  • Aaron Mosey

    • Department of Physics, Indiana University Purdue University-Indianapolis

  • Esha Mishra

    • Department of Physics and Astronomy, University of Nebraska - Lincoln
    • Department of Physics and Astronomy, University of Nebraska-Lincoln

  • Alpha N'Diaye

    • Advanced Light Source
    • Lawrence Berkeley National Laboratory
    • Advanced Light Source, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Laboratory, E O Lawrence Berkeley National Laboratory, Berkeley, CA, US, academic/govt
    • Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

  • Ruihua Cheng

    • Department of Physics, Indiana University Purdue University-Indianapolis

  • Birgit Weber

    • Inorganic Chemistry IV, University of Bayreuth.

  • Peter A Dowben

    • Physics and Astronomy, University of Nebraska - Lincoln
    • Department of Physics and Astronomy, University of Nebraska - Lincoln
    • Department of Physics and Astronomy, University of Nebraska-Lincoln
    • University of Nebraska - Lincoln

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• Evaporation of water nanodroplets: does size matter?

  ORAL

  March 17, 2021, 10:48 AM – March 17, 2021, 11:00 AM

  Presenters

  • Luis Ruiz Pestana

    • Civil, Architectural, and Environmental Engineering, University of Miami

  Authors

  • Luis Ruiz Pestana

    • Civil, Architectural, and Environmental Engineering, University of Miami

  • Teresa Head-Gordon

    • Department of Chemistry, University of California Berkeley

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