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Open access Sep 2026

How Accurately Can We Describe Spin Crossover?

The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accurate transition temperature prediction, T1/2. The difficulty lies in the intricate connection between the spin-crossover energy, which is a...

Angel Albavera-Mata, Daniel Mejía-Rodríguez, N. Govind et al. · 0 citations
Open access Aug 2026

Electronic and solvent reorganization in proton-coupled electron transfer captured by ultrafast X-rays

Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet directly observing the interplay between electronic redistribution, protonation, and solvent reorganization remains challenging. We combine femtosecond optical spectroscopy, ultrafast N K-edge X-ray absorptio...

Abdullah Kahraman, Michael Sachs, Soumen Ghosh et al. · 0 citations

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