Structure and Spectroscopy in Chemical Physics

Presentations

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

  ORAL

  March 19, 2021, 9:00 AM – March 19, 2021, 9:12 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, 9:12 AM – March 19, 2021, 9:24 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, 9:24 AM – March 19, 2021, 9:36 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, 9:36 AM – March 19, 2021, 9:48 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, 9:48 AM – March 19, 2021, 10:00 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, 10:00 AM – March 19, 2021, 10:12 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, 10:12 AM – March 19, 2021, 10:24 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, 10:24 AM – March 19, 2021, 10:36 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, 10:36 AM – March 19, 2021, 10:48 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, 10:48 AM – March 19, 2021, 11:00 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, 11:00 AM – March 19, 2021, 11:12 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, 11:12 AM – March 19, 2021, 11:24 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, 11:24 AM – March 19, 2021, 11:36 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, 11:36 AM – March 19, 2021, 11:48 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, 11:48 AM – March 19, 2021, 12:00 PM

  Presenters

  • Alice Kunin

    University of California, Berkeley

  Authors

  • Alice Kunin

    University of California, Berkeley

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