{"id":21294,"date":"2026-02-19T14:39:32","date_gmt":"2026-02-19T13:39:32","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?page_id=21294"},"modified":"2026-05-21T19:31:24","modified_gmt":"2026-05-21T17:31:24","slug":"isom","status":"publish","type":"page","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/isom\/","title":{"rendered":"ISoM-KT"},"content":{"rendered":"\n
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Our work\u00a0focuses 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\u2013property relationships. This dual perspective, spanning fundamental understanding and practical applications, underpins the research activities outlined below.<\/p>\n<\/div><\/div>\n\n\n\n

Fundamental Research<\/h2>\n\n\n\n

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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\u2014refined when necessary to capture specific interactions\u2014as well as ab initio<\/em> 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.<\/p>\n\n\n

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Zubeltzu, Jon; Rezabal, Elixabete<\/p>

Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement<\/a> Journal Article<\/span> <\/p>

Phys. Chem. Chem. Phys.<\/em>, 2024<\/strong>, 26(43), 27486--27497<\/p>

Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span><\/p>

@article{Zubeltzu2024,
\r\ntitle = {Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement},
\r\nauthor = {Jon Zubeltzu and Elixabete Rezabal},
\r\ndoi = {10.1039\/d4cp03233k},
\r\nissn = {1463-9084},
\r\nyear  = {2024},
\r\ndate = {2024-11-07},
\r\nurldate = {2024-11-07},
\r\njournal = {Phys. Chem. Chem. Phys.},
\r\nvolume = {26},
\r\nnumber = {43},
\r\npages = {27486--27497},
\r\npublisher = {Royal Society of Chemistry (RSC)},
\r\nabstract = {<jats:p>Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
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Close<\/a><\/p><\/div>
<jats:p>Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.<\/jats:p><\/div>
Close<\/a><\/p><\/div>