Fundamental Research

We investigate the structural and dynamical properties of ionic liquids and deep eutectic solvents by combining advanced theoretical approaches with complementary experimental insights from our collaborators. Our work spans multiple computational methodologies, including classical molecular dynamics simulations—refined when necessary to capture specific interactions—as well as ab initio molecular dynamics and neural-network-based potentials. This multiscale strategy allows us to achieve an accurate and detailed description of the complex interactions that govern these systems.

Zubeltzu, Jon; Rezabal, Elixabete

Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement Journal Article

Phys. Chem. Chem. Phys., 2024, 26(43), 27486--27497

Abstract | Links | BibTeX

Zubeltzu, J.; Matxain, J. M.; Rezabal, E.

Computational approach to (ZnS)i nanoclusters in ionic liquids Journal Article

Physical Review E, 2021, 104(2)

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Zubeltzu, J.; Formoso, E.; Rezabal, E.

Lignin solvation by ionic liquids: The role of cation Journal Article

Journal of Molecular Liquids, 2020, 303

Links | BibTeX

Lignin solvation by ionic liquids: The role of cation