Euskal Herriko Unibertsitatea & DIPC ISoM-KT

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.

Selected Publications

Mikel Loizate; Trân Ngọc Khanh Lê; Matias L. Picchio; Jon Zubeltzu; Elena Formoso; Tom Frömbgen; Barbara Kirchner; Thierry Tassaing; Elixabete Rezabal

Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy

Physical Chemistry Chemical Physics, 2026 , 28 (28) , 17605-17614

DOI
BibTeX
BibTeX
@article{hydrogen-bond-networks-and-proton-transfer-in-choline-geranate-insights-from-ir-spectroscopy,
  title = {Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy},
  author = {Mikel Loizate and Trân Ngọc Khanh Lê and Matias L. Picchio and Jon Zubeltzu and Elena Formoso and Tom Frömbgen and Barbara Kirchner and Thierry Tassaing and Elixabete Rezabal},
  journal = {Physical Chemistry Chemical Physics},
  year = {2026},
  volume = {28},
  number = {28},
  pages = {17605-17614},
  doi = {10.1039/d6cp01217e},
  url = {https://doi.org/10.1039/d6cp01217e},
}

Jon Zubeltzu; Elixabete Rezabal

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

Physical Chemistry Chemical Physics, 2024 , 26 (43) , 27486-27497

DOI
BibTeX
BibTeX
@article{structural-insights-into-carboxylic-acid-based-des-across-h-bond-donor-ratios-impact-of-clamppol-refinement,
  title = {Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement},
  author = {Jon Zubeltzu and Elixabete Rezabal},
  journal = {Physical Chemistry Chemical Physics},
  year = {2024},
  volume = {26},
  number = {43},
  pages = {27486-27497},
  doi = {10.1039/d4cp03233k},
  url = {https://doi.org/10.1039/d4cp03233k},
}

Jon Zubeltzu; Elena Formoso; Elixabete Rezabal

Lignin solvation by ionic liquids: The role of cation

Journal of Molecular Liquids, 2020 , 303 , 112588

DOI
BibTeX
BibTeX
@article{lignin-solvation-by-ionic-liquids-the-role-of-cation,
  title = {Lignin solvation by ionic liquids: The role of cation},
  author = {Jon Zubeltzu and Elena Formoso and Elixabete Rezabal},
  journal = {Journal of Molecular Liquids},
  year = {2020},
  volume = {303},
  pages = {112588},
  doi = {10.1016/j.molliq.2020.112588},
  url = {https://doi.org/10.1016/j.molliq.2020.112588},
}