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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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Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms

Chemphyschem, 2016-10, Vol.17 (19), p.3068-3079

2016

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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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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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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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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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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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Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations

The Journal of chemical physics, 2014-05, Vol.140 (20), p.201102-201102

2014

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Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations

The Journal of chemical physics, 2016-03, Vol.144 (10), p.104110-104110

2016

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The shape of Au8: gold leaf or gold nugget?

Nanoscale, 2013-07, Vol.5 (14), p.6445-6457

2013

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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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Publisher’s Note: “Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations” [J. Chem. Phys. 144, 104110 (2016)]

The Journal of chemical physics, 2016-03, Vol.144 (12), p.129902-129902

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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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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3-Methylation alters excited state decay in photoionised uracil

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (44), p.2738-2746

2022

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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 following photoionization: Decoherence due to the nuclear-wave-packet width

Physical review. A, Atomic, molecular, and optical physics, 2015-10, Vol.92 (4), Article 040502

2015

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The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study

The Journal of chemical physics, 2009-10, Vol.131 (14), p.144301-144301-8

2009

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Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states

Physical chemistry chemical physics : PCCP, 2021-12, Vol.23 (46), p.26438-2645

2021

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Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form

Chemphyschem, 2021-11, Vol.22 (21), p.2140-2140

2021

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Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing

The journal of physical chemistry letters, 2023-07, Vol.14 (26), p.6127-6134

2023

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Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Journal of molecular biology, 2008-10, Vol.383 (1), p.106-121

2008

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Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form

Chemphyschem, 2021-11, Vol.22 (21), p.2172-2181

2021

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Deconstructing the ONIOM Hessian: Investigating Method Combinations for Transition Structures

Journal of chemical theory and computation, 2012-12, Vol.8 (12), p.4907-4914

2012

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

Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms

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

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

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

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

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

Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations

Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations

The shape of Au8: gold leaf or gold nugget?

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

Publisher’s Note: “Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations” [J. Chem. Phys. 144, 104110 (2016)]

New Algorithms for Optimizing and Linking Conical Intersection Points

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?

3-Methylation alters excited state decay in photoionised uracil

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

Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width

The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study

Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states

Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form

Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing

Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form

Deconstructing the ONIOM Hessian: Investigating Method Combinations for Transition Structures

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