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Á. M. Pendás

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Oct 2026

First-principles analysis of magnetic superexchange in cubic fluoro- and oxo-perovskites.

We present a comprehensive first-principles analysis of magnetic ordering via superexchange in KMnF3, CaMnO3, and SrMnO3, which constitutes an extension of our previous study on fluorides KNiF3 and KVF3. Using the metallic non-magnetic (NM) phase as a reference, we examine the transition to the insulating antiferromagn...

Inés Sánchez-Movellán, R. Dronskowski, Á. M. Pendás et al. · 0 citations
Open access Oct 2026

Minimum Hydration Shells of Small Polar Organic Hydrogen-Bond Acceptors in Explicit Water Clusters

Water plays an active role in organic chemistry, yet the number of explicit water molecules required to describe the local solvation environment of small organic substrates remains poorly established. Herein, we examine the solvation of five small polar hydrogen-bond (HB) acceptors using explicit molecular clusters con...

Eduardo Romero-Montalvo, Jesús Iván Salazar-Barrientos, J. M. Guevara-Vela et al. · 0 citations

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