Publications by authors named "Tim J Zuehlsdorff"

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FC2DES+HT: Including Herzberg-Teller Effects in the Simulation of 2D Electronic Spectra for Harmonic Hamiltonians.
Lucas Allan, Tim J Zuehlsdorff

J Chem Theory Comput· November 2025

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Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations.
Joseph Kelly, Frank Hu, Arianna Damiani, Michael S Chen, Andrew Snider, Tim J Zuehlsdorff

J Phys Chem Lett· June 2025

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FC2DES: Modeling 2D Electronic Spectroscopy for Harmonic Hamiltonians.
Lucas Allan, Tim J Zuehlsdorff

J Chem Theory Comput· June 2025

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Direct observation of carbon dioxide adsorption and binding at the air/aqueous interface.
Mokhtar Rashwan, Zhiwei Mao, Jacob S Hirschi, Tim J Zuehlsdorff, May Nyman

PNAS Nexus· March 2025

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Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films.
Winston T Goldthwaite, Evan Lambertson, Madalyn Gragg, Dean Windemuller, John E Anthony, Tim J Zuehlsdorff

J Chem Phys· November 2024

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Electronic Structure and CO Reactivity of Group IV/V/VI Tetraperoxometalates.
Jacob S Hirschi, May Nyman, Tim J Zuehlsdorff

J Phys Chem A· September 2024

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Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches.
Evan Lambertson, Dayana Bashirova, Kye E Hunter, Benhardt Hansen, Tim J Zuehlsdorff

J Chem Phys· September 2024

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First-Principles Modeling of the Absorption Spectrum of Crystal Violet in Solution: The Importance of Environmentally Driven Symmetry Breaking.
Dayana Bashirova, Tim J Zuehlsdorff

J Phys Chem A· July 2024

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Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck-Condon methods.
Ajay Khanna, Sapana V Shedge, Tim J Zuehlsdorff, Christine M Isborn

J Chem Phys· July 2024

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Environmentally Driven Symmetry Breaking Quenches Dual Fluorescence in Proflavine.
Kye E Hunter, Yuezhi Mao, Alex W Chin, Tim J Zuehlsdorff

J Phys Chem Lett· May 2024

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Taming the third order cumulant approximation to linear optical spectroscopy.
Lucas Allan, Tim J Zuehlsdorff

J Chem Phys· February 2024

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Implementing vanadium peroxides as direct air carbon capture materials.
Eduard Garrido Ribó, Zhiwei Mao, Jacob S Hirschi, Taylor Linsday, Karlie Bach, Tim J Zuehlsdorff

Chem Sci· January 2024

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Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations.
Zachary R Wiethorn, Kye E Hunter, Tim J Zuehlsdorff, Andrés Montoya-Castillo

J Chem Phys· December 2023

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Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure.
Michael S Chen, Yuezhi Mao, Andrew Snider, Prachi Gupta, Andrés Montoya-Castillo, Tim J Zuehlsdorff

J Phys Chem Lett· July 2023

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Hypsochromically-shifted Emission of Metal-organic Frameworks Generated through Post-synthetic Ligand Reduction.
Kyle T Smith, Kye Hunter, Nan-Chieh Chiu, Hao Zhuang, Peemapat Jumrusprasert, Tim J Zuehlsdorff

Angew Chem Int Ed Engl· June 2023

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Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue.
Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J Zuehlsdorff, Hector H Corzo

J Chem Theory Comput· May 2022

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Colorimetric detection of acidic pesticides in water.
Kyle T Smith, Chloe A Ramsperger, Kye E Hunter, Tim J Zuehlsdorff, Kyriakos C Stylianou

Chem Commun (Camb)· January 2022

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The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy.
Shao-Yu Lu, Tim J Zuehlsdorff, Hanbo Hong, Vincent P Aguirre, Christine M Isborn

J Phys Chem B· November 2021

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Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue.
Angus J Dunnett, Duncan Gowland, Christine M Isborn, Alex W Chin, Tim J Zuehlsdorff

J Chem Phys· October 2021

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Vibronic and Environmental Effects in Simulations of Optical Spectroscopy.
Tim J Zuehlsdorff, Sapana V Shedge, Shao-Yu Lu, Hanbo Hong, Vincent P Aguirre

Annu Rev Phys Chem· April 2021

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Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy.
Sapana V Shedge, Tim J Zuehlsdorff, Ajay Khanna, Stacey Conley, Christine M Isborn

J Chem Phys· February 2021

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Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments.
Michael S Chen, Tim J Zuehlsdorff, Tobias Morawietz, Christine M Isborn, Thomas E Markland

J Phys Chem Lett· September 2020

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Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions.
Tim J Zuehlsdorff, Hanbo Hong, Liang Shi, Christine M Isborn

J Chem Phys· July 2020

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The ONETEP linear-scaling density functional theory program.
Joseph C A Prentice, Jolyon Aarons, James C Womack, Alice E A Allen, Lampros Andrinopoulos, Tim J Zuehlsdorff

J Chem Phys· May 2020

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Influence of Electronic Polarization on the Spectral Density.
Tim J Zuehlsdorff, Hanbo Hong, Liang Shi, Christine M Isborn

J Phys Chem B· January 2020

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