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Author

Dinis O. Abranches

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Open access Sep 2026

Zn2 + Coordination and Ligand-Exchange Dynamics in a ZnCl2-Based Deep Eutectic Electrolyte from Machine-Learning Molecular Dynamics

The Zn2+ coordination shell in ZnCl2-based battery electrolytes is far more dynamic than its time-averaged structure suggests. Using a machine-learning force field (MACE) fine-tuned with density functional theory data, we simulate nanosecond-scale molecular dynamics of a ZnCl2:urea:H2O deep eutectic electrolyte acros...

E. Fileti, Davi Fileti, André C. P. L. F. de Carvalho et al. · 0 citations
Review Open access Aug 2026

Artificial Intelligence in the Discovery and Design of Ionic Liquids for Thermal Energy Applications

This review addresses a critical need in the emerging intersection of digital chemistry and material properties by critically evaluating the current capabilities and future prospects of applying machine learning (ML) to ionic liquids (ILs) for thermal energy storage (TES) applications. We examine available data sets...

Pawan Chhipa, Z. Baird, Dinis O. Abranches et al. · 0 citations

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