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Taming the third order cumulant approximation to linear optical spectroscopy

The Journal of chemical physics, 2024-02, Vol.160 (7)

2024

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First-Principles Modeling of the Absorption Spectrum of Crystal Violet in Solution: The Importance of Environmentally Driven Symmetry Breaking

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-07, Vol.128 (27), p.5229-5242

2024

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Distance dependent photoacoustics revealed through DNA nanostructures

Nanoscale, 2017-11, Vol.9 (42), p.16193-16199

2017

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Modeling absorption spectra of molecules in solution

International journal of quantum chemistry, 2019-01, Vol.119 (1), p.n/a

2019

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Influence of Electronic Polarization on the Spectral Density

The journal of physical chemistry. B, 2020-01, Vol.124 (3), p.531-543

2020

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Environmentally Driven Symmetry Breaking Quenches Dual Fluorescence in Proflavine

The journal of physical chemistry letters, 2024-05, Vol.15 (17), p.4623-4632

2024

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Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

The Journal of chemical physics, 2019-08, Vol.151 (7), p.074111-074111

2019

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Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments

The journal of physical chemistry letters, 2020-09, Vol.11 (18), p.7559-7568

2020

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Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

The Journal of chemical physics, 2021-10, Vol.155 (14), p.144112-144112

2021

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

Journal of chemical education, 2023-11, Vol.100 (11), p.4496-4503

2023

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Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods

The Journal of chemical physics, 2024-07, Vol.161 (4)

2024

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Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

The Journal of chemical physics, 2023-12, Vol.159 (24)

2023

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Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy

The Journal of chemical physics, 2021-02, Vol.154 (8), p.084116-084116

2021

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The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy

The journal of physical chemistry. B, 2021-11, Vol.125 (44), p.12214-12227

2021

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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

The journal of physical chemistry letters, 2023-07, Vol.14 (29), p.6610-6619

2023

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Colorimetric detection of acidic pesticides in water

Chemical communications (Cambridge, England), 2022-01, Vol.58 (7), p.953-956

2022

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Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water

The Journal of chemical physics, 2018-07, Vol.149 (2), p.024107-024107

2018

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Hypsochromically‐shifted Emission of Metal‐organic Frameworks Generated through Post‐synthetic Ligand Reduction

Angewandte Chemie International Edition, 2023-06, Vol.62 (25), p.e202302123-n/a

International ed. in English, 2023

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Implementing vanadium peroxides as direct air carbon capture materials

Chemical science (Cambridge), 2024-01, Vol.15 (5), p.17-1713

2024

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-07, Vol.123 (29), p.6175-6184

2019

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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

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.3039-3051

2022

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Hypsochromically‐shifted Emission of Metal‐organic Frameworks Generated through Post‐synthetic Ligand Reduction

Angewandte Chemie, 2023-06, Vol.135 (25), p.n/a

2023

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Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions

The Journal of chemical physics, 2020-07, Vol.153 (4)

2020

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Influence of Electronic Polarization on the Spectral Density

The journal of physical chemistry. B, 2019-12, Vol.124 (3)

2019

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Taming the third order cumulant approximation to linear optical spectroscopy

First-Principles Modeling of the Absorption Spectrum of Crystal Violet in Solution: The Importance of Environmentally Driven Symmetry Breaking

Distance dependent photoacoustics revealed through DNA nanostructures

Modeling absorption spectra of molecules in solution

Influence of Electronic Polarization on the Spectral Density

Environmentally Driven Symmetry Breaking Quenches Dual Fluorescence in Proflavine

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

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

Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy

The ONETEP linear-scaling density functional theory program

The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy

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

Colorimetric detection of acidic pesticides in water

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water

Hypsochromically‐shifted Emission of Metal‐organic Frameworks Generated through Post‐synthetic Ligand Reduction

Implementing vanadium peroxides as direct air carbon capture materials

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

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

Hypsochromically‐shifted Emission of Metal‐organic Frameworks Generated through Post‐synthetic Ligand Reduction

Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions

Influence of Electronic Polarization on the Spectral Density

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