Structure and Spectroscopy in Chemical Physics

Presentations

• DIrectly Determined Pair-Natural Orbitals and their implications on Quantum Algorithms for Chemistry

  ORAL

  March 19, 2021, 8:00 AM – March 19, 2021, 8:12 AM

  Presenters

  • Jakob S. Kottmann

    • Chemistry/Computer Science, University of Toronto
    • Univ of Toronto

  Authors

  • Jakob S. Kottmann

    • Chemistry/Computer Science, University of Toronto
    • Univ of Toronto

  • Philipp Schleich

    • Computer Science/Mathematics, RWTH Aachen

  • Teresa Tamayo-Mendoza

    • Chemistry, Harvard University

  • Alan Aspuru-Guzik

    • Univ of Toronto
    • Chemistry/Computer Science, University of Toronto
    • Department of Computer Science and Chemistry, University of Toronto

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• Probing the Impact of Nucleobase Modifications on DNA Dehybridization with Temperature-Jump Infrared Spectroscopy

  ORAL

  March 19, 2021, 8:12 AM – March 19, 2021, 8:24 AM

  Presenters

  • Brennan Ashwood

    • University of Chicago

  Authors

  • Brennan Ashwood

    • University of Chicago

  • Paul J. Sanstead

    • University of Chicago

  • Qing Dai

    • University of Chicago

  • Chuan He

    • University of Chicago

  • Andrei Tokmakoff

    • University of Chicago

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• Delta-coupled-cluster methods for accurate calculations of core ionization energies

  ORAL

  March 19, 2021, 8:24 AM – March 19, 2021, 8:36 AM

  Presenters

  • Xuechen Zheng

    • Johns Hopkins University

  Authors

  • Xuechen Zheng

    • Johns Hopkins University

  • Junzi Liu

    • Johns Hopkins University

  • Lan Cheng

    • Johns Hopkins University

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• On-the-fly <i>ab initio</i> semiclassical evaluation of vibronic spectra at finite temperature [1]

  ORAL

  March 19, 2021, 8:36 AM – March 19, 2021, 8:48 AM

  Presenters

  • Jiri Vanicek

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

  Authors

  • Tomislav Begusic

    • Ecole Polytechnique Federale de Lausanne
    • Laboratory of Theoretical Physical Chemistry, Institute of Chemical Sciences and Engineering, 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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• Broadband UV/VIS cavity-enhanced ultrafast spectroscopy

  ORAL

  March 19, 2021, 8:48 AM – March 19, 2021, 9:00 AM

  Presenters

  • Myles Silfies

    • State Univ of NY - Stony Brook
    • Stony Brook University

  Authors

  • Myles Silfies

    • State Univ of NY - Stony Brook
    • Stony Brook University

  • Grzegorz Kowzan

    • State Univ of NY - Stony Brook
    • Stony Brook University

  • Neomi Ashwita Lewis

    • State Univ of NY - Stony Brook
    • Stony Brook University

  • Thomas K Allison

    • State Univ of NY - Stony Brook
    • Stony Brook University

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• Ultrafast Dynamics of Atmospheric Molecules Observed with Femtosecond Pump-Probe Spectroscopy

  ORAL

  March 19, 2021, 9:00 AM – March 19, 2021, 9:12 AM

  Presenters

  • Scott Sayres

    • Arizona State University

  Authors

  • Jacob M Garcia

    • Arizona State University

  • Shaun Sutton

    • Arizona State University

  • Dane Miller

    • Arizona State University

  • Lenin Quiroz

    • Arizona State University

  • Tarakeshwar Pilarisetty

    • Arizona State University

  • Scott Sayres

    • Arizona State University

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• The Anomeric Effect in Five-Membered Ring Molecules. Comparison of Theoretical Computations and Experimental Spectroscopic Results

  ORAL

  March 19, 2021, 9:12 AM – March 19, 2021, 9:24 AM

  Presenters

  • Jaan Laane

    • Texas A&M University

  Authors

  • Jaan Laane

    • Texas A&M University

  • Esther Ocola

    • Texas A&M University

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• Modeling Amide-I Vibrational Circular Dichroism of Peptides

  ORAL

  March 19, 2021, 9:24 AM – March 19, 2021, 9:36 AM

  Presenters

  • Hanbo Hong

    • University of California, Merced

  Authors

  • Hanbo Hong

    • University of California, Merced

  • Jacqueline Leon

    • University of California, Merced

  • Yue Yu

    • University of California, Merced

  • Liang Shi

    • University of California, Merced

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• Photoluminescence of Sulfur-Doped Dysprosium Oxide

  ORAL

  March 19, 2021, 9:36 AM – March 19, 2021, 9:48 AM

  Presenters

  • Sadie Nickles

    • Western Illinois University

  Authors

  • Sadie Nickles

    • Western Illinois University

  • Mark S Boley

    • Western Illinois University

  • Brian Bellott

    • Western Illinois University

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• Using Ultrafast XANES and FDMNES Simulations To Examine The Photochemistry Of Adenosylcobalamin

  ORAL

  March 19, 2021, 9:48 AM – March 19, 2021, 10:00 AM

  Presenters

  • Taylor McClain

    • University of Michigan

  Authors

  • Taylor McClain

    • University of Michigan

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• A new generation of effective core potentials from spin-orbit and correlated calculations: selected heavy elements

  ORAL

  March 19, 2021, 10:00 AM – March 19, 2021, 10:12 AM

  Presenters

  • Guangming Wang

    • North Carolina State University

  Authors

  • Guangming Wang

    • North Carolina State University

  • Abdulgani Annaberdiyev

    • North Carolina State University

  • Lubos Mitas

    • North Carolina State University
    • Department of Physics and CHiPS, North Carolina State University

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• On the forbidden wave numbers in the out-of-plane optical phonon (ZO) branch in carbon fullerenes

  ORAL

  March 19, 2021, 10:12 AM – March 19, 2021, 10:24 AM

  Presenters

  • Jesús N. Pedroza-Montero

    • Programa de Doctorado en Nanociencias y Nanotecnologías, CINVESTAV

  Authors

  • Jesús N. Pedroza-Montero

    • Programa de Doctorado en Nanociencias y Nanotecnologías, CINVESTAV

  • Ignacio L. Garzón

    • Instituto de Física, Universidad Nacional Autónoma de México

  • Huziel Sauceda

    • Tech Univ Berlin

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• Revealing the machinery of homogeneous catalysis by Ni^I cyclam: characterization of ligand-dependent activation of N₂ and CO₂ with variable temperature ion chemistry and vibrational spectroscopy

  ORAL

  March 19, 2021, 10:24 AM – March 19, 2021, 10:36 AM

  Presenters

  • Sean Coleman Edington

    • Yale University
    • Chemistry, Yale University

  Authors

  • Sean Coleman Edington

    • Yale University
    • Chemistry, Yale University

  • Evan Perez

    • Chemistry, Yale University
    • Yale University

  • David Charboneau

    • Chemistry, Yale University

  • Fabian S Menges

    • Chemistry, Yale University

  • Nilay Hazari

    • Chemistry, Yale University

  • Mark Albert Johnson

    • Yale University
    • Chemistry, Yale University

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• Calculation of rovibrational energy levels of Neon, Krypton, and Xenon dimers in momentum space

  ORAL

  March 19, 2021, 10:36 AM – March 19, 2021, 10:48 AM

  Presenters

  • Mohammadreza Hadizadeh

    • Central State Univ
    • Central State University & Ohio University

  Authors

  • Mohammadreza Hadizadeh

    • Central State Univ
    • Central State University & Ohio University

  • Shantinique Miller

    • Central State Univ

  • Rohan Swami

    • Central State Univ

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• Femtosecond Photoelectron Spectroscopy of the Dynamics of Electron Attachment and Photodissociation in Iodide-Nucleobase Clusters

  ORAL

  March 19, 2021, 10:48 AM – March 19, 2021, 11:00 AM

  Presenters

  • Alice Kunin

    • University of California, Berkeley

  Authors

  • Alice Kunin

    • University of California, Berkeley

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