Isabella C D Merritt

8PUBLICATIONS
97CO-AUTHORS
Molecular imaging (incl. electron microscopy and neutron diffraction)Theoretical quantum chemistryChemical and thermal processes in energy and combustionProgramming languagesChemical thermodynamics and energetics
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Publications (8)

|Jul 13, 2026
Beyond Wigner sampling: Effect of initial conditions and substitution on simulated ESIPT in salicylidene aniline.

|Jun 24, 2025
Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics.

Vincent Delmas, Alessandro Nicola Nardi, Isabella C D Merritt

|May 15, 2025
A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores.

Isabella C D Merritt, Frédéric Castet

|Sep 29, 2023
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation.

Xiaorui Zhao, Isabella C D Merritt, Ruiqing Lei

|May 22, 2023
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.

Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi

|Mar 10, 2023
Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics.

Isabella C D Merritt, Denis Jacquemin, Morgane Vacher

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Frequent Collaborators

6 joint publications

Morgane Vacher

3 joint publications

Denis Jacquemin

2 joint publications

Anthony Ferté

2 joint publications

Ignacio Fdez Galván