Nonadiabatic Chemical Dynamics II: Theory and Experiment

Presentations

• Excited State Charge and Energy Transfer Mechanisms from Modern Semiclassical Theory

  Invited-In-person · Invited

  March 17, 2026, 3:30 PM – March 17, 2026, 4:06 PM

  Publication: 1. S. Malpathak and N. Ananth, A Linearized Semiclassical Dynamics Study of the Multiquantum Vibrational Relaxation of NO Scattering from a Au (111) Surface, J. Phys. Chem. Lett. 15, 794 (2024).
  2. K. Miyazaki and N. Ananth, Nonadiabatic Simulations of Photoisomerization and Dissociation in Ethylene using Ab Initio Classical Trajectories, J. Chem. Phys. 159, 124110 (2023).
  3. C. Myers, K. Miyazak, T. W. Trepl, C. Isborn, and N. Ananth, On-the-fly Semiclassics for Large Systems: Implementation of LSC-IVR with Terachem," J. Chem. Phys. Invited 161, 084114 (2024).
  4. S. Malpathak and N. Ananth, Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics, J. Chem. Phys. 161, 094109 (2024).
  5. S. Malpathak and N. Ananth, Semiclassical Dynamics in Wigner Phase Space II : Nonadiabatic Hybrid Wigner Dynamics, J. Chem. Phys. 161, 094110 (2024).

  Presenters

  • Nandini Ananth

    • Cornell University

  Authors

  • Nandini Ananth

    • Cornell University

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• From Populations to Coherences: A First-Principles Framework for (De)coherence in Mixed Quantum–Classical Dynamics

  Oral-In-person

  March 17, 2026, 4:06 PM – March 17, 2026, 4:18 PM

  Publication: A.T. Green and C.C. Martens, Construction of quantum coherence from classical populations in mixed quantum-classical systems. Manuscript. 2025.
  A.T. Green, The Dynamics of Quantum Coherences in Phase Space: Theory and Application to Molecular Spectroscopy. Ph.D. thesis, University of California, Irvine, 2024.
  A.T. Green and C.C. Martens, Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules. J. Chem. Phys. 159, 204102 (2023).

  Presenters

  • Austin Green

    • University of California, Irvine

  Authors

  • Austin Green

    • University of California, Irvine

  • Craig Martens

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• New theoretical developments and applciations of non-Condon Fermi's golden rule rates for nonradiative decay of electronic excited states

  Oral-In-person

  March 17, 2026, 4:18 PM – March 17, 2026, 4:30 PM

  Presenters

  • Seogjoo Jang

    • Queens College, City University of New York

  Authors

  • Seogjoo Jang

    • Queens College, City University of New York

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• Leveraging Excited-state Coherence to Probe Molecular Mechanisms of Ultrafast Excited-state Evolution in Transition Metal-based Chromophores

  Invited-In-person · Invited

  March 17, 2026, 4:30 PM – March 17, 2026, 5:06 PM

  Presenters

  • James McCusker

    • Michigan State University

  Authors

  • James McCusker

    • Michigan State University

  • Atanu Ghosh

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• Coupled nuclear and electronic dynamics of proton transfer observed with combined experimental and computational resonant inelastic x-ray scattering

  Oral-In-person

  March 17, 2026, 5:06 PM – March 17, 2026, 5:18 PM

  Publication: Nimmrich, A.; Govind, N. & Khalil, M., J. Phys. Chem. Lett. 2024, 15, 12652−12662
  Loe, C.M.; Liekhus-Schmaltz, C.; Govind, N. & Khalil, M. et al. J. Phys. Chem. Lett. 2021, 12, 9840−9847

  Presenters

  • Amke Nimmrich

    • University of Washington

  Authors

  • Amke Nimmrich

    • University of Washington

  • Zhaoyuan Yang

  • Michael Sachs

  • Benjamin Poulter

  • Chenghao Zhang

    • Pacific Northwest National Laboratory

  • Abdullah Kahraman

    • SLAC National Accelerator Laboratory

  • David Hoffman

  • Christina Hampton

  • Douglas Garratt

  • Matthew Bain

  • Robert Schoenlein

    • SLAC National Accelerator Laboratory

  • Elisa Biasin

    • Pacific Northwest National Laboratory (PNNL)

  • Niranjan Govind

    • Pacific Northwest National Laboratory (PNNL)

  • Munira Khalil

    • University of Washington

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• Resolving Mode-Specific Vibronic Coupling in Hydrogen-Bonded Systems Using Three-Dimensional Vibrational-Electronic Spectroscopy

  Oral-In-person

  March 17, 2026, 5:18 PM – March 17, 2026, 5:30 PM

  Publication: [1] C.M. Loe, S Chatterjee, R.B. Weakly, M. Khalil,J. Chem. Phys. 161, 174203 (2024)
  
  

  Presenters

  • Srijan Chatterjee

    • UNIVERSITY OF WASHINGTON

  Authors

  • Srijan Chatterjee

    • UNIVERSITY OF WASHINGTON

  • Munira Khalil

    • University of Washington

  • Caroline Loe

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• Toward Accurate Computational Photochemistry, Photophysics, and Spectroscopy of Organic Chromophores

  Invited-In-person · Invited

  March 17, 2026, 5:30 PM – March 17, 2026, 6:06 PM

  Publication: [1] D. Polli, et al. Nature, 2010, 467, 440.
  [2] R. Borrego-Varillas, et al. Nature Communications, 2021, 12, 7285.
  [3] G.D. Miron, et al. Nature Communications, 2023, 14, 7325.
  [4] K. Jaiswal, et al. Nature Communications, 2024, 15, 4900.
  [5] M. Partha, et al. Nature Communications, 2024, 15, 2136.

  Presenters

  • Marco Garavelli

    • Università di Bologna

  Authors

  • Marco Garavelli

    • Università di Bologna

  • Artur Nenov

  • Irene Conti

  • Francesco Montorsi

  • Francesco Segatta

  • Ivan Rivalta

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• Numerically Exact Nonadiabatic Dynamics of Electron-Phonon Lattice Models at Arbitrary Temperatures using Tensor Networks

  Oral-In-person

  March 17, 2026, 6:06 PM – March 17, 2026, 6:18 PM

  Publication: Numerically Exact Nonequilibrium Dynamics of Lattice Models at Arbitrary Temperatures using Tensor Networks - Planned Paper

  Presenters

  • Pranay Venkatesh

    • University of Colorado Boulder

  Authors

  • Pranay Venkatesh

    • University of Colorado Boulder

  • Srijan Bhattacharyya

    • University of Colorado Boulder

  • Andres Montoya-Castillo

    • University of Colorado, Boulder

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