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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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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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Electronic Structure and CO 2 Reactivity of Group IV/V/VI Tetraperoxometalates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (37), p.7785-7794

2024

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Electronic Structure and CO2 Reactivity of Group IV/V/VI Tetraperoxometalates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (37), p.7785-7794

2024

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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), p.044127-044127

2020

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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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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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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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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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Vibronic and Environmental Effects in Simulations of Optical Spectroscopy

Annual review of physical chemistry, 2021-04, Vol.72 (1), p.165-188

2021

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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

The Journal of chemical physics, 2024-09, Vol.161 (11)

2024

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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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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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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

Modeling absorption spectra of molecules in solution

Electronic Structure and CO 2 Reactivity of Group IV/V/VI Tetraperoxometalates

Electronic Structure and CO2 Reactivity of Group IV/V/VI Tetraperoxometalates

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

Influence of Electronic Polarization on the Spectral Density

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

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

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

Vibronic and Environmental Effects in Simulations of Optical Spectroscopy

Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches

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

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

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