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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

Physical review letters, 2017-02, Vol.118 (8), p.083001-083001, Article 083001

2017

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Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

Theoretical chemistry accounts, 2016-07, Vol.135 (8), p.1-11, Article 187

2016

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Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection

The Journal of chemical physics, 2013-07, Vol.139 (4), p.044110-044110

2013

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How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation

The Journal of chemical physics, 2022-06, Vol.156 (24), p.244114-244114

2022

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Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094105-094105

2015

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Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence

The Journal of chemical physics, 2016-10, Vol.145 (16), p.164103-164103

2016

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New Algorithms for Optimizing and Linking Conical Intersection Points

Journal of chemical theory and computation, 2008-02, Vol.4 (2), p.257-266

2008

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Significance of a Zwitterionic State for Fulgide Photochromism: Implications for the Design of Mimics

Angewandte Chemie (International ed.), 2010-04, Vol.49 (16), p.2913-2916

2010

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Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

PLoS computational biology, 2008-03, Vol.4 (3), p.e1000034

2008

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Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-11, Vol.108 (47), p.10609-10614

2004

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Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA

Journal of the American Chemical Society, 2007-05, Vol.129 (21), p.6812-6819

2007

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Theoretical chemistry for electronic excited states

Robb, Michael A

1st ed., 2018

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A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene

Journal of chemical theory and computation, 2012-12, Vol.8 (12), p.4922-4930

2012

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Control of nuclear dynamics in the benzene cation by electronic wavepacket composition

Communications chemistry, 2021-04, Vol.4 (1), p.48-48, Article 48

2021

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Excited-state dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2011-05, Vol.1 (3), p.460-475

2011

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Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein

Journal of the American Chemical Society, 2004-04, Vol.126 (13), p.4228-4233

2004

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Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

Journal of the American Chemical Society, 2008-03, Vol.130 (11), p.3250-3251

2008

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Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra

Angewandte Chemie (International ed.), 2007-01, Vol.46 (4), p.530-536

2007

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A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8713-8729

2010

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Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex: Bis(2,3-dimethylpyridinium) Tetrabromocuprate

Journal of the American Chemical Society, 2007-01, Vol.129 (4), p.952-959

2007

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Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (11), p.2182-2192

2007

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The Photochemistry of Formaldehyde: Internal Conversion and Molecular Dissociation in a Single Step?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-08, Vol.112 (33), p.7489-7491

2008

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Controlling Electronic Coherences and the Curvature Induced by the Derivative Coupling at a Conical Intersection: A Quantum Ehrenfest (QuEh) Protocol for Reaction Path Following Application to “Channel 3” Benzene Photochemistry

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-07, Vol.128 (27), p.5408-5415

2024

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Systematic Control of Photochemistry: The Dynamics of Photoisomerization of a Model Cyanine Dye

Journal of the American Chemical Society, 2005-04, Vol.127 (15), p.5720-5726

2005

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Controlling S1/S0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.13017-13027

2008

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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection

How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation

Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence

New Algorithms for Optimizing and Linking Conical Intersection Points

Significance of a Zwitterionic State for Fulgide Photochromism: Implications for the Design of Mimics

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine

Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA

Theoretical chemistry for electronic excited states

A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene

Control of nuclear dynamics in the benzene cation by electronic wavepacket composition

Excited-state dynamics

Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein

Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra

A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine

Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex: Bis(2,3-dimethylpyridinium) Tetrabromocuprate

Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam

The Photochemistry of Formaldehyde: Internal Conversion and Molecular Dissociation in a Single Step?

Controlling Electronic Coherences and the Curvature Induced by the Derivative Coupling at a Conical Intersection: A Quantum Ehrenfest (QuEh) Protocol for Reaction Path Following Application to “Channel 3” Benzene Photochemistry

Systematic Control of Photochemistry: The Dynamics of Photoisomerization of a Model Cyanine Dye

Controlling S1/S0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study

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