
Our work focuses on understanding ionic soft matter, particularly ionic liquids and deep eutectic solvents, as versatile and tunable materials with broad technological potential. These systems exhibit complex, highly dynamic interactions that give rise to their unique properties, while also posing significant challenges for their molecular-level description. Our research addresses this complexity by combining computational approaches with close interaction with experimental efforts, with the aim of establishing clear structure–property relationships. This dual perspective, spanning fundamental understanding and practical applications, underpins the research activities outlined below.
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.
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
Computational approach to (ZnS)i nanoclusters in ionic liquids Journal Article
Physical Review E, 2021, 104(2)
Lignin solvation by ionic liquids: The role of cation Journal Article
Journal of Molecular Liquids, 2020, 303

Applications
Building on this fundamental understanding, we explore a wide range of applications of ionic soft matter. These include therapeutic systems, where the molecular environment can influence activity and delivery, as well as the development of advanced functional materials such as eutectogels. More broadly, we aim to leverage the tunability of these systems to design materials with tailored properties for specific technological and biomedical applications.
Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis Journal Article
Advanced Materials, 2025
Choline–geranate (CAGE) ionic liquids potentiate the anticancer activity of platinum-based drugs Journal Article
Chem. Commun., 2025, 61(65), 12167--12170
