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Author

Mokhtar Ganjali Koli

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2 papers indexed here

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Review Open access Sep 2026

Molecular modelling of high-entropy alloys: from quantum to atomistic, and machine learning

High-entropy alloys (HEAs), characterized by complex multielement compositions, offer broad opportunities to tune mechanical, corrosion, thermal, wetting, and functional properties, while their vast configurational space makes molecular modelling essential. This review evaluates progress across computational thermody...

M. Pellegrino, Mokhtar Ganjali Koli, Fabiano Tarulli et al. · 0 citations
Open access Jul 2026

Host–guest complexation of progesterone with β-cyclodextrin derivatives: hydration structure, binding thermodynamics, and loading pathways from molecular dynamics simulations

Results show that R2 functionalization strongly modulates both directional selectivity of guest entry and the free-energy landscape of encapsulation in progesterone encapsulation and may guide the rational design of CD-based delivery systems.

Faezeh Mobini, M. Provenzano, Nada Alghamdi et al. · 0 citations

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