Probing Structure and Dynamics with XUV and X-Ray Light: Ultrafast Studies of Photocatalysis and Water Radiolysis

FOCUS · A40 · ID: 2154574

Presentations

  • Theoretical Explorations in X-ray Spectroscopies and Ultrafast Dynamics

    ORAL · Invited

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    Publication: 1. X-ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization, V. M. Freixas, J. R. Rouxel, Y. Nam, S. Tretiak, N. Govind, S. Mukamel, J. Am. Chem. Soc. 145, 38, 21012–21019 (2023)
    2. Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods. D. R. Nascimento, N. Govind, Physical Chemistry Chemical Physics, 24(24), pp.14680-14691 (2022)
    3. Femtosecond X-ray spectroscopy directly quantifies transient excited-state mixed valency. C. Liekhus-Schmaltz, et al, The journal of physical chemistry letters, 13(1), 378-386 (2022)
    4. Spectral signatures of ultrafast excited-state intramolecular proton transfer from computational multi-edge transient x-ray absorption spectroscopy. C. M. Loe, C. Liekhus-Schmaltz, N. Govind, M. Khalil, The Journal of Physical Chemistry Letters, 12(40), 9840-9847 (2021)
    5. Resonant inelastic x-ray scattering calculations of transition metal complexes within a simplified time-dependent density functional theory framework, D. R. Nascimento, E. Biasin, B. I. Poulter, M. Khalil, D. Sokaras, N. Govind, Journal of Chemical Theory and Computation, 17(5), 3031-3038 (2021)
    6. Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering, E. Biasin, et al. Chemical Science, 12(10), 3713-3725 (2021)
    7. Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity. A. M. March, et al, The Journal of chemical physics, 151(14) (2019)
    8. Comprehensive experimental and computational spectroscopic study of hexacyanoferrate complexes in water: From infrared to X-ray wavelengths. M. Ross, et al, The Journal of Physical Chemistry B, 122(19), 5075-5086 (2018)

    Presenters

    • Niranjan Govind

      Pacific Northwest National Laboratory, Pacific Northwest National Laboratory (PNNL)

    Authors

    • Niranjan Govind

      Pacific Northwest National Laboratory, Pacific Northwest National Laboratory (PNNL)

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  • Energy alignment manipulation at the C<sub>60</sub>/TiO<sub>2</sub>(110) interface using a blanket molecular dipole approach

    ORAL

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    Publication: Energy alignment manipulation at the C60/TiO2(110) interface using a blanket molecular dipole approach, Surface Science 723 (2022) 122117

    Presenters

    • Sylvie Rangan

      Rutgers University, New Brunswick, Rutgers, The State University of New Jersey

    Authors

    • Sylvie Rangan

      Rutgers University, New Brunswick, Rutgers, The State University of New Jersey

    • Jonathan Viereck

      Rutgers, The State University of New Jersey

    • Katherine Lloyd

      Rutgers, The State University of New Jersey

    • Elena Galoppini

      Rutgers University, Newark, Rutgers, The State University of New Jersey

    • Robert A Bartynski

      Rutgers University, New Brunswick, Rutgers, The State University of New Jersey

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  • Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer

    ORAL

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    Publication: arXiv:2307.15823

    Presenters

    • Evgeny Plekhanov

      King's College London, Quantinuum Ltd., Quantinuum, Terrington House, 13-15 Hills Road, Cambridge, CB2 1NL, United Kingdom.

    Authors

    • Evgeny Plekhanov

      King's College London, Quantinuum Ltd., Quantinuum, Terrington House, 13-15 Hills Road, Cambridge, CB2 1NL, United Kingdom.

    • Cono Di Paola

      Quantinuum, Terrington House, 13-15 Hills Road, Cambridge, CB2 1NL, United Kingdom.

    • Michal Krompiec

      Quantinuum, Terrington House, 13-15 Hills Road, Cambridge, CB2 1NL, United Kingdom.

    • Chandan Kumar

      BMW Group, BMW Group, 80788 Munich, Germany

    • Fengmin Du

      Max Planck Institute for Chemistry, BMW Group, 80788 Munich, Germany

    • Daneil Weber

      Aerostack GmbH, 72581 Dettingen an der Erms, Germany

    • Emanuele Marsili

      Airbus, Central Research & Technology, Willy-Messerschmidt-Str. 1, 82024 Taufkirchen, Germany

    • Krauser Jasper Simon

      Airbus, Central Research & Technology, Willy-Messerschmidt-Str. 1, 82024 Taufkirchen, Germany

    • Elvira Shishenina

      BMW Group, BMW Group, 80788 Munich, Germany

    • David Muñoz Ramo

      Quantinuum Ltd, Quantinuum, Quantinuum, Terrington House, 13-15 Hills Road, Cambridge, CB2 1NL, United Kingdom.

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  • Small Polaron-induced Ultrafast Ferroelectric Relaxation in BiFeO<sub>3</sub>

    ORAL

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    Publication: Chen, W., Wang, T., Li, X. Xiong, W. Small Polaron-induced Ultrafast Ferroelectric Relaxation in BiFeO3. Submitted to Science Advances

    Presenters

    • Wenfan Chen

      University of California, San Diego

    Authors

    • Wenfan Chen

      University of California, San Diego

    • Wei Xiong

      University of California, San Diego

    • Tian Wang

      University of Washington

    • Xiaosong Li

      University of Washington

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  • Tip-activated single-atom catalysis: CO oxidation on Au adatom on oxidized rutile TiO<sub>2</sub> surface

    ORAL

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    Presenters

    • Jan Brndiar

      Inst. of Informatics, Inst. of Informatics, Slovak Academy of Sciences

    Authors

    • Ivan Stich

      Inst. of Informatics, Slovak Academy of Sciences

    • Yuuki Adachi

      University of Tokyo

    • Jan Brndiar

      Inst. of Informatics, Inst. of Informatics, Slovak Academy of Sciences

    • Martin Konopka

      Slovak University of Technology

    • Yasuhiro Sugawara

      Osaka University

    • YanJun Li

      Osaka University

    View abstract →