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Author

Albert Solé‐Daura

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2 papers indexed here

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Open access Oct 2026

EASIQ-Marcus: An Automated Workflow for Applying Marcus Theory to Computational Chemistry Output Files.

Single-electron transfer (SET) and energy-transfer (EnT) events play a central role in contemporary mechanistic proposals across photochemistry, electrochemistry, and catalysis. However, in routine computational practice, these steps are often treated less systematically than conventional bond-forming or bond-breaking...

Albert Solé-Daurá, Lucía Morán-González, Edmond Apaloo-Messan et al. · 0 citations
Open access Jul 2026

SURFXsim: Free-Energy Simulations of Spin-Forbidden Events with a Spin-Gap Collective Variable

Spin-forbidden processes are central to catalysis, photochemistry, and transition-metal reactivity, yet their simulation remains challenging because the relevant transformations proceed between potential energy surfaces of different spin multiplicities and are frequently thermally activated rare events. Existing comput...

Ajmal Rahman Mullukkandy, B. Ensing, C. Bo et al. · 0 citations

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