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TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2021-03, Vol.11 (2), p.e1494-n/a

2021

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Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Journal of chemical theory and computation, 2012-12, Vol.8 (12), p.5092-5106

2012

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Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3821-3831

2014

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Two-electron Rabi oscillations in real-time time-dependent density-functional theory

The Journal of chemical physics, 2014-11, Vol.141 (18), p.184112-184112

2014

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Time-dependent density functional theory Ehrenfest dynamics:Collisions between atomic oxygen and graphite clusters

The Journal of chemical physics, 2007-04, Vol.126 (13), p.134307-134307-7

2007

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Size-dependent errors in real-time electron density propagation

The Journal of chemical physics, 2023-05, Vol.158 (17)

2023

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Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

The Journal of chemical physics, 2009-02, Vol.130 (5), p.054111-054111-16

2009

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Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl)hetero-aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic Activity

Journal of the American Chemical Society, 2008-08, Vol.130 (32), p.10565-10575

2008

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Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.889-901

2021

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Incorporating Polarization and Charge Transfer into a Point-Charge Model for Water Using Machine Learning

The journal of physical chemistry letters, 2023-04, Vol.14 (16), p.3869-3877

2023

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The link between electrolytes and metals

Science (American Association for the Advancement of Science), 2020-06, Vol.368 (6495), p.1056-1057

Isborn, Christine M.

2020

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Electron dynamics with real-time time-dependent density functional theory

International journal of quantum chemistry, 2016-05, Vol.116 (10), p.739-749

2016

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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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Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics

The journal of physical chemistry letters, 2013-09, Vol.4 (17), p.2914-2918

2013

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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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GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

The Journal of chemical physics, 2024-08, Vol.161 (8)

2024

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Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

The journal of physical chemistry. B, 2016-12, Vol.120 (47), p.12148-12159

2016

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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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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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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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Axial H‑Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H‑Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

The journal of physical chemistry. B, 2024-06, Vol.128 (23), p.5685-5699

2024

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Multiple Exciton Generation in Small Si Clusters: A High-Level, Ab Initio Study

The journal of physical chemistry letters, 2010-01, Vol.1 (1), p.232-237

2010

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TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores

Two-electron Rabi oscillations in real-time time-dependent density-functional theory

Time-dependent density functional theory Ehrenfest dynamics:Collisions between atomic oxygen and graphite clusters

Size-dependent errors in real-time electron density propagation

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl)hetero-aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic Activity

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

Incorporating Polarization and Charge Transfer into a Point-Charge Model for Water Using Machine Learning

The link between electrolytes and metals

Electron dynamics with real-time time-dependent density functional theory

Modeling absorption spectra of molecules in solution

Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics

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

Influence of Electronic Polarization on the Spectral Density

GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

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

Vibronic and Environmental Effects in Simulations of Optical Spectroscopy

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

Axial H‑Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H‑Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

Multiple Exciton Generation in Small Si Clusters: A High-Level, Ab Initio Study

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