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Theoretical and Computational Chemistry

Working Paper

Optical Spectra in the Condensed Phase: Capturing Anharmonic and Vibronic Features Using Dynamic and Static Approaches

Tim Zuehlsdorff, Andres Montoya-Castillo, Joseph Anthony Napoli, Thomas E. Markland, Christine Isborn

Version 1 posted 13 June 2019

518

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Theoretical and Computational Chemistry

Working Paper

Nonlinear Spectroscopy in the Condensed Phase: The Role of Duschinsky Rotations and Third Order Cumulant Contributions

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

Version 1 posted 15 May 2020

492

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Physical Chemistry

Working Paper

The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores

Sapana Soni, Tim J. Zuehlsdorff, Michael J. Servis, Christine Isborn, Aurora Clark

Version 1 posted 20 May 2019

703

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Theoretical and Computational Chemistry

Working Paper

The Influence of Polarization on the Spectral Density

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

Version 1 posted 06 November 2019

447

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Theoretical and Computational Chemistry

Working Paper

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, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn

Version 1 posted 09 November 2021

403

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Catalysis

Working Paper

Instantaneous Degradation of Nerve Agent Simulants using Zirconium-based Metal-organic Polyhedra

Kimia Kiaei, Andrzej Gładysiak, Kieran Brunson, Kye Hunter, Ava Thomas, Delaney Radke, Tim Zuehlsdorff, Kyriakos Stylianou

Version 1 posted 13 March 2023

283

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Physical Chemistry

Working Paper

Taming The Third Order Cumulant Approximation to Linear Optical Spectroscopy

Luke Allan, Tim Zuehlsdorff

Version 2 posted 07 February 2024

144

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Chemical Education

Working Paper

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

Jacob S. Hirschi, Dayana Bashirova, Tim J. Zuehlsdorff

Version 1 posted 07 June 2023

264

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Physical Chemistry

Working Paper

First-principles Modeling of the Absorption spectrum of Crystal Violet in Solution - The Importance of Environmentally-driven Symmetry Breaking

Dayana Bashirova, Tim Zuehlsdorff

Version 1 posted 19 January 2024

112

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Refine Search

9 results in Tim Zuehlsdorff in Authors: Tim Zuehlsdorff

Optical Spectra in the Condensed Phase: Capturing Anharmonic and Vibronic Features Using Dynamic and Static Approaches

Nonlinear Spectroscopy in the Condensed Phase: The Role of Duschinsky Rotations and Third Order Cumulant Contributions

The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores

The Influence of Polarization on the Spectral Density

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Instantaneous Degradation of Nerve Agent Simulants using Zirconium-based Metal-organic Polyhedra

Taming The Third Order Cumulant Approximation to Linear Optical Spectroscopy

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

First-principles Modeling of the Absorption spectrum of Crystal Violet in Solution - The Importance of Environmentally-driven Symmetry Breaking

9 results in Authors: Tim Zuehlsdorff