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.
2024
Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement Journal Article
In: Phys. Chem. Chem. Phys., vol. 26, no. 43, pp. 27486–27497, 2024, ISSN: 1463-9084.
2021
Computational approach to (ZnS)i nanoclusters in ionic liquids Journal Article
In: Physical Review E, vol. 104, no. 2, 2021, ISSN: 2470-0045, (Zubeltzu, Jon Matxain, Jon M. Rezabal, Elixabete ; Matxain, Jon M./J-8184-2014 Zubeltzu, Jon/0000-0003-0659-2978; Matxain, Jon M./0000-0002-6342-0649 2470-0053).
2020
Lignin solvation by ionic liquids: The role of cation Journal Article
In: Journal of Molecular Liquids, vol. 303, 2020, ISSN: 0167-7322, (Zubeltzu, Jon Formoso, Elena Rezabal, Elixabete Formoso, Elena/E-6834-2010 Formoso, Elena/0000-0002-7106-3717; REZABAL ASTIGARRAGA, ELIXABETE/0000-0003-0397-6140 1873-3166).
