Publications by authors named "Isabella C D Merritt"

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Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics.
Vincent Delmas, Alessandro Nicola Nardi, Isabella C D Merritt, Anthony Ferté, Ignacio Fdez Galván

J Chem Theory Comput· July 2025

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A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores.
Isabella C D Merritt, Frédéric Castet

J Chem Inf Model· May 2025

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The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry.
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Isabella C D Merritt

J Chem Theory Comput· October 2023

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Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation.
Xiaorui Zhao, Isabella C D Merritt, Ruiqing Lei, Yinan Shu, Denis Jacquemin

J Chem Theory Comput· October 2023

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ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations.
Anthony Ferté, Axel Houssin, Nina Albouy, Isabella C D Merritt, Morgane Vacher

Phys Chem Chem Phys· April 2023

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Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics.
Isabella C D Merritt, Denis Jacquemin, Morgane Vacher

J Chem Theory Comput· March 2023

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→ photoisomerisation of azobenzene: a fresh theoretical look.
Isabella C D Merritt, Denis Jacquemin, Morgane Vacher

Phys Chem Chem Phys· September 2021

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Attochemistry: Is Controlling Electrons the Future of Photochemistry?
Isabella C D Merritt, Denis Jacquemin, Morgane Vacher

J Phys Chem Lett· September 2021

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