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Electronic Structure and Dynamics

ORAL · Z01 · ID: 48502

Presentations

  • Coherent steering of photosynthetic excitons with redox-dependent vibronic coupling

    ORAL

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    Publication: Photosynthesis tunes quantum mechanical mixing of electronic and vibrational states to steer exciton energy transfer, J. S. Higgins, L. T. Lloyd, S. H. Sohail, M. A. Allodi, J. P. Otto, R. G. Saer, R. E. Wood, S. C. Massey, P.-C. Ting, R. E. Blankenship, G. S. Engel, Proceedings of the National Academy of Sciences 118 e2018240118 (2021).<br><br>Redox conditions correlated with vibronic coupling modulate quantum beats in photosynthetic pigment-protein complexes, J. S. Higgins*, M. A. Allodi*, L. T. Lloyd, J. P. Otto, S. H. Sohail, R. G. Saer, R. E. Wood, S. C. Massey, P.-C. Ting, R. E. Blankenship, G. S. Engel, Proceedings of the National Academy of Sciences (accepted) [*Equal Contribution].

    Presenters

    • Jacob S Higgins

      University of Chicago

    Authors

    • Jacob S Higgins

      University of Chicago

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  • Clock Transitions Guard Against Spin Decoherence in Singlet Fission

    ORAL

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    Publication: Clock Transitions Guard Against Spin Decoherence in Singlet Fission, listed on arXiv --- submitted to Journal of Chemical Physics

    Presenters

    • Sina G Lewis

      University of Colorado Boulder

    Authors

    • Sina G Lewis

      University of Colorado Boulder

    • Kori E Smyser

      University of Colorado Boulder

    • Joel D Eaves

      University of Colorado Boulder

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  • First Principles Electronic Structure Study of Lanthanide-(III) complexes with pyridine-2,6-dicarboxamide on Au(111) substrate

    ORAL

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    Presenters

    • 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

    Authors

    • 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

    • Naveen Dandu

      Materials Science Division, Argonne National Laboratory, Argonne, IL, USA, Joint Center for Energy Storage Research (JCESR), Argonne, IL, USA, Univ Illinois at Chicago & MSD, ANL

    • Larry A Curtiss

      Materials Science Division, Argonne National Laboratory, Argonne, IL, USA, Joint Center for Energy Storage Research (JCESR), Argonne, IL, USA., MSD, ANL, Argonne National Laboratory, Materials Science Division, Argonne National Laboratory

    • 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

    • Anh T Ngo

      Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA, Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA, University of Illinois in Chicago

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  • Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

    ORAL

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    Publication: Tyler A. Anderson and C. J. Umrigar , "Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo", J. Chem. Phys. 154, 214110 (2021) https://doi.org/10.1063/5.0052838

    Presenters

    • Tyler A Anderson

      Cornell University

    Authors

    • Tyler A Anderson

      Cornell University

    • Cyrus J Umrigar

      Cornell University

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  • Formation Energies of Charged Defects in Transition Metal Dichalcogenides at Finite Temperature and Pressure

    ORAL

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    Presenters

    • Preston A Vargas

      University of Florida

    Authors

    • Preston A Vargas

      University of Florida

    • Luke Holtzman

      Columbia University

    • Katayun Barmak

      Columbia Univ, Columbia University

    • Richard G. G Hennig

      University of Florida, Department of Materials Science and Engineering, University of Florida, Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, United States

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  • Singlet heterofission in tetracene-pentacene thin-film blends

    ORAL

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    Publication: Zeiser C.*, Moretti L.*,Lepple D., Cerullo G., Maiuri M., Broch K. (*contributed equally, co-first author), "Singlet heterofission in tetracene‐pentacene thin‐film blends" Angewandte Chemie International Editon, 2020 DOI: 10.1002/anie.202007412

    Presenters

    • Luca Moretti

      Politecnico di Milano Univ, Department of Physics, Politecnico di Milano

    Authors

    • Luca Moretti

      Politecnico di Milano Univ, Department of Physics, Politecnico di Milano

    • Clemens Zeiser

      Tubingen University

    • Daniel Leppe

      Tubingen University

    • Giulio Cerullo

      Politecnico di Milano, Politecnico di Milano + Istituto di Fotonica e Nanotecnologie CNR, Department of Physics, Politecnico di Milano

    • Margherita Maiuri

      Politecnico di Milano, Department of Physics, Politecnico di Milano, Politecnico do Milano

    • Katharina Broch

      Tubingen University

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  • Structure, photophysical properties and paramagnetic broadening in (2-Methylbenzimidazolium)MnCl<sub>3</sub>.2H<sub>2</sub>O

    ORAL

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    Presenters

    • Debendra P Panda

      Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore

    Authors

    • Debendra P Panda

      Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore

    • Diptikanta Swain

      ICT, Bhubaneswar

    • Athinarayan Sundaresan

      Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore

    View abstract →