Publications by authors named "Michael A Robb"

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Coherent Excitation of the CH Stretching Vibrations in CH : The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method.
Thierry Tran, Graham A Worth, Michael A Robb

J Comput Chem· January 2025

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Real-Time CASSCF (Ehrenfest) Modeling of Electron Dynamics in Organic Semiconductors. Dynamics Reaction Paths Driven by Quantum Coherences. Application to a Radical Organic Semiconductor.
Mercè Deumal, Jordi Ribas-Ariño, Cristina Roncero, Michael A Robb

J Phys Chem A· December 2024

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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.
Graham A Worth, Michael A Robb

J Phys Chem A· July 2024

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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.
Don Danilov, Andrew J Jenkins, Michael J Bearpark, Graham A Worth, Michael A Robb

J Phys Chem Lett· July 2023

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How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation.
Don Danilov, Thierry Tran, Michael J Bearpark, Jon P Marangos, Graham A Worth, Michael A Robb

J Chem Phys· June 2022

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Unlocking the Double Bond in Protonated Schiff Bases by Coherent Superposition of S and S.
Massimo Olivucci, Thierry Tran, Graham A Worth, Michael A Robb

J Phys Chem Lett· June 2021

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Control of nuclear dynamics in the benzene cation by electronic wavepacket composition.
Thierry Tran, Graham A Worth, Michael A Robb

Commun Chem· April 2021

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The quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation.
Thierry Tran, Andrew J Jenkins, Graham A Worth, Michael A Robb

J Chem Phys· July 2020

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Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States.
Thierry Tran, Javier Segarra-Martí, Michael J Bearpark, Michael A Robb

J Phys Chem A· June 2019

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Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide.
K Eryn Spinlove, Gareth W Richings, Michael A Robb, Graham A Worth

Faraday Discuss· December 2018

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The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations.
Andrew J Jenkins, K Eryn Spinlove, Morgane Vacher, Graham A Worth, Michael A Robb

J Chem Phys· September 2018

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A Definition of the Magnetic Transition Temperature Using Valence Bond Theory.
Joaquim Jornet-Somoza, Mercè Deumal, Juan Borge, Michael A Robb

J Phys Chem A· March 2018

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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence.
Morgane Vacher, Michael J Bearpark, Michael A Robb, João Pedro Malhado

Phys Rev Lett· February 2017

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Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane.
Morgane Vacher, Fabio E A Albertani, Andrew J Jenkins, Iakov Polyak, Michael J Bearpark, Michael A Robb

Faraday Discuss· December 2016

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Electronic and non-adiabatic dynamics: general discussion.
Andrew J Orr-Ewing, Jan R R Verlet, Tom J Penfold, Russell S Minns, Michael P Minitti, Michael A Robb

Faraday Discuss· December 2016

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Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence.
Andrew J Jenkins, Morgane Vacher, Rebecca M Twidale, Michael J Bearpark, Michael A Robb

J Chem Phys· October 2016

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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.
Andrew J Jenkins, Morgane Vacher, Michael J Bearpark, Michael A Robb

J Chem Phys· March 2016

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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)].
Andrew J Jenkins, Morgane Vacher, Michael J Bearpark, Michael A Robb

J Chem Phys· March 2016

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Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States.
Jan Meisner, Morgane Vacher, Michael J Bearpark, Michael A Robb

J Chem Theory Comput· July 2015

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Electronic control of initial nuclear dynamics adjacent to a conical intersection.
Morgane Vacher, Jan Meisner, David Mendive-Tapia, Michael J Bearpark, Michael A Robb

J Phys Chem A· May 2015

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Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum.
Quansong Li, Benedetta Mennucci, Michael A Robb, Lluís Blancafort, Carles Curutchet

J Chem Theory Comput· April 2015

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Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion.
Morgane Vacher, David Mendive-Tapia, Michael J Bearpark, Michael A Robb

J Chem Phys· March 2015

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New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes.
David Mendive-Tapia, Aurélie Perrier, Michael J Bearpark, Michael A Robb, Benjamin Lasorne

Phys Chem Chem Phys· September 2014

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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.
Morgane Vacher, Michael J Bearpark, Michael A Robb

J Chem Phys· May 2014

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Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection.
David Mendive-Tapia, Morgane Vacher, Michael J Bearpark, Michael A Robb

J Chem Phys· July 2013

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