V: Spectroscopy, Structure and Dynamics I

FOCUS · CC02 · ID: 2154586

Presentations

  • Solvent induced red-shifts in the IR absorption of the O-H stretch vibration of para substituted phenols hydrogen-bonded to various bases

    ORAL

    –

    Publication: 1. P. M Kiefer, E. Pines, D. Pines, J. T., Hynes
    Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach. J Phys Chem B. 118 (2014) 8330-8351., Jul 17; 118(28):8330-51. doi: 10.1021/jp501815j. Epub 2014 June 30.

    2. S. Keinan, D. Pines, P.M. Kiefer, J.T. Hynes, E. Pines, Solvent-Induced O-H Vibration Red-Shifts of Oxygen-Acids in Hydrogen-Bonded O-H···Base Complexes. J. Phys. Chem. B 119 (2015) 679-692. Epub 2014 May 7.

    3. Dina Pines, Sharon Keinan, Philip M. Kiefer, James T. Hynes, and Ehud Pines,
    Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-bonded Complexes of Fluorinated Ethanols
    J. Phys. Chem. B 2015, 119, 9278−9286, DOI: 10.1021/jp509914w, Publication Date (Web): 24 Nov 2014.

    4. Dina Pines, Sharon Keinan, Philip M. Kiefer, James T. Hynes, and Ehud Pines,
    Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-bonded Complexes of 4-Paraphenols. To be submitted.

    Presenters

    • Philip M Kiefer

      Department of Chemistry and Biochemistry, University of Colorado, Boulder

    Authors

    • Ehud Pines

      Ben-Gurion University of the Negev

    • Dina Pines

      Ben-Gurion University of the Negev

    • Ehud Pines

      Ben-Gurion University of the Negev

    • Philip M Kiefer

      Department of Chemistry and Biochemistry, University of Colorado, Boulder

    • James T Hynes

      Department of Chemistry and Biochemistry, University of Colorado, Boulder

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  • Charge-density asymmetry in MoSO and MoSeO nanotriangles increases their reactivity towards the hydrodesulfurization reaction

    ORAL

    –

    Publication: Paez-Ornelas, J., Ponce‐Pérez, R., Fernández-Escamilla, H. N., Yaseen, Z. M., Murillo-Bracamontes, E. A., Moreno-Armenta, M. G., Galván, D. H., & Guerrero-Sánchez, J. (2021). The effect of shape and size in the stability of triangular Janus MOSSE quantum dots. Scientific Reports, 11(1). https://doi.org/10.1038/s41598-021-00287-6

    Presenters

    • Jair O Dominguez

      CICESE

    Authors

    • Jair O Dominguez

      CICESE

    • Jose I Paez

      Universidad Nacional Autonoma de Mexico UNAM, CNYN

    • Rodrigo Ponce-Perez

      UNAM, Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, CNYN, Universidad Nacional Autonoma de Mexico

    • Jonathan Guerrero-Sanchez

      UNAM, Centro de Nanociencias y Nanotecnología, Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnologia UNAM, CNYN, Universidad Nacional Autonoma de Mexico

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  • Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

    ORAL

    –

    Presenters

    • Wayne Mullinax

      KBR, Inc.; NASA Ames Research Center

    Authors

    • Wayne Mullinax

      KBR, Inc.; NASA Ames Research Center

    • Norm M Tubman

      NASA Ames

    • Panagiotis G Anastasiou

      Virginia Tech

    • Sophia E Economou

      Virginia Tech, Department of Physics, Virginia Tech, and Virginia Tech Center for Quantum Information Science and Engineering, Blacksburg, Virginia 24061, USA

    View abstract →