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Embedding beyond electrostatics—The role of wave function confinement

The Journal of chemical physics, 2016-09, Vol.145 (10), p.104102-104102

2016

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An averaged polarizable potential for multiscale modeling in phospholipid membranes

Journal of computational chemistry, 2017-04, Vol.38 (9), p.601-611

2017

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Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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Probing chirality across the electromagnetic spectrum with the full semi-classical light–matter interaction

The Journal of chemical physics, 2022-02, Vol.156 (5), p.054113-054113

2022

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Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Molecular physics, 2017-01, Vol.115 (1-2), p.63-74

2017

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Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder

Journal of the American Chemical Society, 2017-10, Vol.139 (42), p.14947-14953

2017

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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244111-244111

2015

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Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1832-1842

2015

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Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4182-4188

2015

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How Far Does a Receptor Influence Vibrational Properties of an Odorant?

PloS one, 2016-03, Vol.11 (3), p.e0152345-e0152345

2016

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Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

The Journal of chemical physics, 2014-12, Vol.141 (24), p.244107-244107

2014

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A quantum-mechanical perspective on linear response theory within polarizable embedding

The Journal of chemical physics, 2017-06, Vol.146 (23), p.234101-234101

2017

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Computational Approach to Evaluation of Optical Properties of Membrane Probes

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.719-726

2017

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Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (40), p.28339-28352

2016

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Excited states in large molecular systems through polarizable embedding

Physical chemistry chemical physics : PCCP, 2016-07, Vol.18 (3), p.2234-225

2016

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Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S 1 /S 0 conical intersection seam

Chemical science (Cambridge), 2022-01, Vol.13 (2), p.373-385

2022

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Deciphering Methylation Effects on S 2 ( ππ ) Internal Conversion in the Simplest Linear α,β-Unsaturated Carbonyl

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (25), p.5360-5373

2023

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Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (29), p.1936-19314

2015

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Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex

Journal of chemical theory and computation, 2013-11, Vol.9 (11), p.4928-4938

2013

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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Wiley interdisciplinary reviews. Computational molecular science, 2020-09, Vol.10 (5), p.e1457-n/a

2020

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Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184110-184110

2020

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Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Journal of chemical theory and computation, 2021

2021

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Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1684-1695

2016

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Predictions of Pre-edge Features in Time-Resolved Near-Edge X‑ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7120-7133

2021

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Chemical control of excited-state reactivity of the anionic green fluorescent protein chromophore

Communications chemistry, 2024-02, Vol.7 (1), p.25-25, Article 25

2024

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Embedding beyond electrostatics—The role of wave function confinement

An averaged polarizable potential for multiscale modeling in phospholipid membranes

Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

Probing chirality across the electromagnetic spectrum with the full semi-classical light–matter interaction

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations

How Far Does a Receptor Influence Vibrational Properties of an Odorant?

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

A quantum-mechanical perspective on linear response theory within polarizable embedding

Computational Approach to Evaluation of Optical Properties of Membrane Probes

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

Excited states in large molecular systems through polarizable embedding

Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S 1 /S 0 conical intersection seam

Deciphering Methylation Effects on S 2 ( ππ ) Internal Conversion in the Simplest Linear α,β-Unsaturated Carbonyl

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP

Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Predictions of Pre-edge Features in Time-Resolved Near-Edge X‑ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

Chemical control of excited-state reactivity of the anionic green fluorescent protein chromophore

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