Structure and Spectroscopy of Molecules and Clusters

Presentations

• Using Ultrafast XANES and FDMNES Simulations to Examine the Photochemistry of Adenosylcobalamin

  ORAL

  March 16, 2022, 11:30 AM – March 16, 2022, 11:42 AM

  Presenters

  • Taylor McClain

    • University of Michigan

  Authors

  • Taylor McClain

    • University of Michigan

  View abstract →

• Determining the X-ray absorption signatures of Ga(I) and Ga(III) in molecular complexes and crystals

  ORAL

  March 16, 2022, 11:42 AM – March 16, 2022, 11:54 AM

  Publication: Groden, K.; Vila, F. D.; Li, L.; Bare, S.; Scott, S.; McEwen, J.-S. "First Principles Approach to Extracting Chemical Information from X-Ray Absorption Near-Edge Spectra of Ga-Containing Materials", https://doi.org/10.33774/chemrxiv-2021-qtfg0, 2021.

  Presenters

  • Fernando D Vila

    • University of Washington

  Authors

  • Fernando D Vila

    • University of Washington

  • Li Li

    • UC Santa Barbara

  • Kyle Groden

    • Washington State University

  • Jean-Sabin McEwen

    • Washington State University

  • Simon R Bare

    • SLAC

  • Susannah L Scott

    • UC Santa Barbara

  View abstract →

• Single Molecule Optical Rectification Spectroscopy and Microscopy

  ORAL

  March 16, 2022, 11:54 AM – March 16, 2022, 12:06 PM

  Presenters

  • Jiang Yao

    • University of California, Irvine

  Authors

  • Jiang Yao

    • University of California, Irvine

  • Wilson Ho

    • University of California, Irvine

  • Youngwook Park

    • University of California Irvine

  View abstract →

• CW THz rectification spectroscopy of single molecules in STM tunneling junction

  ORAL

  March 16, 2022, 12:06 PM – March 16, 2022, 12:18 PM

  Presenters

  • Siyu Chen

    • University of California, Irvine

  Authors

  • Siyu Chen

    • University of California, Irvine

  • Wenlu Shi

    • University of California, Irvine

  • Wilson Ho

    • University of California, Irvine

  View abstract →

• Low Temperature STM Studies of Single Rare-Earth Molecules on Surfaces

  ORAL

  March 16, 2022, 12:18 PM – March 16, 2022, 12:30 PM

  Presenters

  • Kyaw Zin Latt

    • Ohio University
    • Argonne National Laboratory
    • Nanoscience & Technology Division, Argonne National laboratory

  Authors

  • Kyaw Zin Latt

    • Ohio University
    • Argonne National Laboratory
    • Nanoscience & Technology Division, Argonne National laboratory

  • Daniel J Trainer

    • Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States
    • Argonne National Laboratory
    • Temple University

  • Tolulope Michael M Ajayi

    • Ohio University
    • Ohio University & Argonne National Laboratory

  • Vijay R Singh

    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA
    • Department of Physics, University of Illinois at Chicago, Chicago, IL, 60607
    • Univ Illinois at Chicago & MSD, ANL
    • University of Illinois at Chicago
    • Chemical Engineering Department, University of Illinois at Chicago
    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA

  • Shaoze Wang

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Physics & Astronomy Department, Ohio University & Argonne National Laboratory

  • Sineth Premarathna

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Department of Physics & Astronomy, Ohio University & Argonne National Laboratory

  • Xinyue Cheng

    • Ohio University
    • Department of Chemistry & Biochemistry, Ohio University

  • Sanjoy Sarkar

    • Ohio University
    • Department of Physics & Astronomy, Ohio University

  • Anh T Ngo

    • Univ of Illinois at Chicago & MSD, ANL
    • University of Illinois at Chicago
    • Univeristy of Illinois at Chicago; Argonne National Laboratory
    • Argonne National Laboratory
    • Chemical Engineering Department, University of Illinois at Chicago

  • Eric Masson

    • Ohio University
    • Department of Chemistry & Biochemistry, Ohio University

  • Saw Wai, Hla

    • Argonne National Lab; Ohio University
    • Argonne National Laboratory
    • Argonne National Laboratory; Ohio University

  View abstract →

• Chiral Rare-Earth Molecular Clusters

  ORAL

  March 16, 2022, 12:30 PM – March 16, 2022, 12:42 PM

  Presenters

  • Sineth Premarathna

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Department of Physics & Astronomy, Ohio University & Argonne National Laboratory

  Authors

  • Saw W Hla

    • Nanoscale and Quantum Phenomena Institute, Physics & Astronomy Department, Ohio University, Athens, Ohio 45701, United States, Center for Nanoscale Materials, ANL, IL, USA
    • Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States
    • Ohio University
    • Ohio University and Argonne National Laboratory
    • Ohio University & Argonne National Laboratory

  • Sineth Premarathna

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Department of Physics & Astronomy, Ohio University & Argonne National Laboratory

  • Daniel J Trainer

    • Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States
    • Argonne National Laboratory
    • Temple University

  • Sanjoy Sarkar

    • Ohio University
    • Department of Physics & Astronomy, Ohio University

  • Shaoze Wang

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Physics & Astronomy Department, Ohio University & Argonne National Laboratory

  • Tolulope Michael M Ajayi

    • Ohio University
    • Ohio University & Argonne National Laboratory

  • Vijay R Singh

    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA
    • Department of Physics, University of Illinois at Chicago, Chicago, IL, 60607
    • Univ Illinois at Chicago & MSD, ANL
    • University of Illinois at Chicago
    • Chemical Engineering Department, University of Illinois at Chicago
    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA

  • Kyaw Zin Latt

    • Ohio University
    • Argonne National Laboratory
    • Nanoscience & Technology Division, Argonne National laboratory

  • Xinyue Cheng

    • Ohio University
    • Department of Chemistry & Biochemistry, Ohio University

  • Anh T Ngo

    • Univ of Illinois at Chicago & MSD, ANL
    • University of Illinois at Chicago
    • Univeristy of Illinois at Chicago; Argonne National Laboratory
    • Argonne National Laboratory
    • Chemical Engineering Department, University of Illinois at Chicago

  • Eric Masson

    • Ohio University
    • Department of Chemistry & Biochemistry, Ohio University

  View abstract →

• Two-Dimensional Metal-Organic Frameworks of Rare-Earth Molecular Systems on Surfaces

  ORAL

  March 16, 2022, 12:42 PM – March 16, 2022, 12:54 PM

  Presenters

  • Shaoze Wang

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Physics & Astronomy Department, Ohio University & Argonne National Laboratory

  Authors

  • Saw W Hla

    • Nanoscale and Quantum Phenomena Institute, Physics & Astronomy Department, Ohio University, Athens, Ohio 45701, United States, Center for Nanoscale Materials, ANL, IL, USA
    • Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States
    • Ohio University
    • Ohio University and Argonne National Laboratory
    • Ohio University & Argonne National Laboratory

  • Shaoze Wang

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Physics & Astronomy Department, Ohio University & Argonne National Laboratory

  • Kyaw Zin Latt

    • Ohio University
    • Argonne National Laboratory
    • Nanoscience & Technology Division, Argonne National laboratory

  • Tolulope Michael M Ajayi

    • Ohio University
    • Ohio University & Argonne National Laboratory

  • Sineth Premarathna

    • Ohio University
    • Ohio University & Argonne National Laboratory
    • Department of Physics & Astronomy, Ohio University & Argonne National Laboratory

  • Xinyue Cheng

    • Ohio University
    • Department of Chemistry & Biochemistry, Ohio University

  • Daniel J Trainer

    • Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States
    • Argonne National Laboratory
    • Temple University

  • Eric Masson

    • Ohio University
    • Department of Chemistry & Biochemistry, Ohio University

  View abstract →

• Benchmarking vibrational probe molecules: Dissecting the nitrile spectral response in isolated reporters

  ORAL

  March 16, 2022, 12:54 PM – March 16, 2022, 1:06 PM

  Presenters

  • Sean C Edington

    • Yale University

  Authors

  • Sean C Edington

    • Yale University

  • Mark A Johnson

    • Yale University

  • Sharon Hammes-Schiffer

    • Yale University

  • Ahmed Mohamed

    • Yale University

  • James Breton

    • Yale University

  • Maxim Secor

    • Yale University

  View abstract →

• Vibrational many-body perturbation theory for molecules and solids

  ORAL

  March 16, 2022, 1:06 PM – March 16, 2022, 1:18 PM

  Publication: X. Qin and S. Hirata, The Journal of Physical Chemistry B 124, 10477-10485 (2020)
  X. Qin and S. Hirata, Molecular Physics (published online, 2021)

  Presenters

  • xiuyi qin

    • university of illinois at urbana-champaign

  Authors

  • xiuyi qin

    • university of illinois at urbana-champaign

  • So Hirata

    • University of Illinois at Urbana-Champaign

  View abstract →

• Anharmonic Vibrational Spectra of Molecular Dimers via Vibrational Perturbation Theory and Hindered Rotor Models

  ORAL

  March 16, 2022, 1:18 PM – March 16, 2022, 1:30 PM

  Presenters

  • Johannes Hoja

    • University of Graz
    • Institute of Chemistry, University of Graz, 8010 Graz, Austria.

  Authors

  • Johannes Hoja

    • University of Graz
    • Institute of Chemistry, University of Graz, 8010 Graz, Austria.

  • A. Daniel Boese

    • University of Graz

  View abstract →

• Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

  ORAL

  March 16, 2022, 1:30 PM – March 16, 2022, 1:42 PM

  Publication: arXiv:2110.13904 [physics.chem-ph]

  Presenters

  • Alan Scheidegger

    • EPFL

  Authors

  • Alan Scheidegger

    • EPFL

  • Jiri J Vanicek

    • Ecole Polytechnique Federale de Lausanne

  • Nikolay Golubev

    • Ecole Polytechnique Federale de Lausanne

  View abstract →

• On-the-fly ab initio semiclassical evaluation of electronic coherences in polyatomic molecules reveals a simple mechanism of decoherence

  ORAL

  March 16, 2022, 1:42 PM – March 16, 2022, 1:54 PM

  Publication: Phys. Rev. Lett. 125, 083001 (2020)

  Presenters

  • Jiri J Vanicek

    • Ecole Polytechnique Federale de Lausanne

  Authors

  • Nikolay Golubev

    • Ecole Polytechnique Federale de Lausanne

  • Tomislav Begusic

    • Ecole Polytechnique Federale de Lausanne

  • Jiri J Vanicek

    • Ecole Polytechnique Federale de Lausanne

  View abstract →

• Theoretical spectroscopic characterization of small interstellar anions: C2N- at the focal point

  ORAL

  March 16, 2022, 1:54 PM – March 16, 2022, 2:06 PM

  Publication: "High‐level ab initio quartic force fields and spectroscopic characterization of C2N-"
  C. M. R. Rocha and H. Linnartz
  Phys. Chem. Chem. Phys., submitted 2021

  Presenters

  • Carlos M Rocha

    • Leiden University

  Authors

  • Carlos M Rocha

    • Leiden University

  • Harold Linnartz

    • Leiden University

  View abstract →

• Theoretical prospects for alkali intercalation of hexagonal boron nitride

  ORAL

  March 16, 2022, 2:06 PM – March 16, 2022, 2:18 PM

  Presenters

  • Lev Krainov

    • Pennsylvania State University

  Authors

  • Lev Krainov

    • Pennsylvania State University

  • Vincent H Crespi

    • Pennsylvania State University

  • Mauricio Terrones

    • Pennsylvania State University

  • George Bepete

    • Pennsylvania State University

  View abstract →

• Modeling Non-Kekulé Molecules With Quantum Corrals

  ORAL

  March 16, 2022, 2:18 PM – March 16, 2022, 2:30 PM

  Presenters

  • Anthony Francisco

    • University of Notre Dame

  Authors

  • Anthony Francisco

    • University of Notre Dame

  • Sushrut Ghonge

    • University of Notre Dame

  • Boldizsar Janko

    • University of Notre Dame

  • Morten R Eskildsen

    • University of Notre Dame

  View abstract →