{"id":22389,"date":"2026-05-04T14:05:11","date_gmt":"2026-05-04T12:05:11","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=22389"},"modified":"2026-05-04T14:30:07","modified_gmt":"2026-05-04T12:30:07","slug":"isom-fundamental","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/isom-fundamental\/","title":{"rendered":"Fundamental Research"},"content":{"rendered":"\n<p>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\u00a0<em>ab initio<\/em>\u00a0molecular 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\n<pre class=\"wp-block-code\"><code><\/code><\/pre>\n\n\n<div class=\"teachpress_pub_list\"><form name=\"tppublistform\" method=\"get\"><a name=\"tppubs\" id=\"tppubs\"><\/a><\/form><div class=\"teachpress_publication_list\"><div class=\"tp_publication tp_publication_article\"><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Zubeltzu, Jon;  Rezabal, Elixabete<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('897','tp_links')\" style=\"cursor:pointer;\">Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&amp;Pol refinement<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Phys. Chem. Chem. Phys.<\/em>, <strong>2024<\/strong>, 26(43), 27486--27497<\/p><p class=\"tp_pub_menu\"><span class=\"tp_abstract_link\"><a id=\"tp_abstract_sh_897\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('897','tp_abstract')\" title=\"Show abstract\" style=\"cursor:pointer;\">Abstract<\/a><\/span> | <span class=\"tp_resource_link\"><a id=\"tp_links_sh_897\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('897','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_897\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('897','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_897\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Zubeltzu2024,<br \/>\r\ntitle = {Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement},<br \/>\r\nauthor = {Jon Zubeltzu and Elixabete Rezabal},<br \/>\r\ndoi = {10.1039\/d4cp03233k},<br \/>\r\nissn = {1463-9084},<br \/>\r\nyear  = {2024},<br \/>\r\ndate = {2024-11-07},<br \/>\r\nurldate = {2024-11-07},<br \/>\r\njournal = {Phys. Chem. Chem. Phys.},<br \/>\r\nvolume = {26},<br \/>\r\nnumber = {43},<br \/>\r\npages = {27486--27497},<br \/>\r\npublisher = {Royal Society of Chemistry (RSC)},<br \/>\r\nabstract = {&lt;jats:p&gt;Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.&lt;\/jats:p&gt;},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('897','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_abstract\" id=\"tp_abstract_897\" style=\"display:none;\"><div class=\"tp_abstract_entry\">&lt;jats:p&gt;Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.&lt;\/jats:p&gt;<\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('897','tp_abstract')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_897\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1039\/d4cp03233k\" title=\"Follow DOI:10.1039\/d4cp03233k\" target=\"_blank\">doi:10.1039\/d4cp03233k<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('897','tp_links')\">Close<\/a><\/p><\/div><div class=\"tp_pub_image_bottom\"><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article\"><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Zubeltzu, J.;  Matxain, J. M.;  Rezabal, E.<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('829','tp_links')\" style=\"cursor:pointer;\">Computational approach to (ZnS)i nanoclusters in ionic liquids<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Physical Review E<\/em>, <strong>2021<\/strong>, 104(2)<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_829\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('829','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_829\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('829','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_829\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{RN407,<br \/>\r\ntitle = {Computational approach to (ZnS)i nanoclusters in ionic liquids},<br \/>\r\nauthor = {J. Zubeltzu and J. M. Matxain and E. Rezabal},<br \/>\r\nurl = {&lt;Go to ISI&gt;:\/\/WOS:000685537800014},<br \/>\r\ndoi = {10.1103\/PhysRevE.104.024604},<br \/>\r\nissn = {2470-0045},<br \/>\r\nyear  = {2021},<br \/>\r\ndate = {2021-01-01},<br \/>\r\nurldate = {2021-01-01},<br \/>\r\njournal = {Physical Review E},<br \/>\r\nvolume = {104},<br \/>\r\nnumber = {2},<br \/>\r\nnote = {Zubeltzu, Jon Matxain, Jon M. Rezabal, Elixabete <br \/>\r\n; Matxain, Jon M.\/J-8184-2014 <br \/>\r\nZubeltzu, Jon\/0000-0003-0659-2978; Matxain, Jon M.\/0000-0002-6342-0649 <br \/>\r\n2470-0053},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('829','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_829\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"fas fa-globe\"><\/i><a class=\"tp_pub_list\" href=\"&lt;Go to ISI&gt;:\/\/WOS:000685537800014\" title=\"&lt;Go to ISI&gt;:\/\/WOS:000685537800014\" target=\"_blank\">&lt;Go to ISI&gt;:\/\/WOS:000685537800014<\/a><\/li><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1103\/PhysRevE.104.024604\" title=\"Follow DOI:10.1103\/PhysRevE.104.024604\" target=\"_blank\">doi:10.1103\/PhysRevE.104.024604<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('829','tp_links')\">Close<\/a><\/p><\/div><div class=\"tp_pub_image_bottom\"><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article\"><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Zubeltzu, J.;  Formoso, E.;  Rezabal, E.<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('828','tp_links')\" style=\"cursor:pointer;\">Lignin solvation by ionic liquids: The role of cation<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Journal of Molecular Liquids<\/em>, <strong>2020<\/strong>, 303<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_828\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('828','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_828\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('828','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_828\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{RN442,<br \/>\r\ntitle = {Lignin solvation by ionic liquids: The role of cation},<br \/>\r\nauthor = {J. Zubeltzu and E. Formoso and E. Rezabal},<br \/>\r\nurl = {&lt;Go to ISI&gt;:\/\/WOS:000533612700043},<br \/>\r\ndoi = {10.1016\/j.molliq.2020.112588},<br \/>\r\nissn = {0167-7322},<br \/>\r\nyear  = {2020},<br \/>\r\ndate = {2020-01-01},<br \/>\r\nurldate = {2020-01-01},<br \/>\r\njournal = {Journal of Molecular Liquids},<br \/>\r\nvolume = {303},<br \/>\r\nnote = {Zubeltzu, Jon Formoso, Elena Rezabal, Elixabete <br \/>\r\nFormoso, Elena\/E-6834-2010 <br \/>\r\nFormoso, Elena\/0000-0002-7106-3717; REZABAL ASTIGARRAGA, ELIXABETE\/0000-0003-0397-6140 <br \/>\r\n1873-3166},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('828','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_828\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"fas fa-globe\"><\/i><a class=\"tp_pub_list\" href=\"&lt;Go to ISI&gt;:\/\/WOS:000533612700043\" title=\"&lt;Go to ISI&gt;:\/\/WOS:000533612700043\" target=\"_blank\">&lt;Go to ISI&gt;:\/\/WOS:000533612700043<\/a><\/li><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1016\/j.molliq.2020.112588\" title=\"Follow DOI:10.1016\/j.molliq.2020.112588\" target=\"_blank\">doi:10.1016\/j.molliq.2020.112588<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('828','tp_links')\">Close<\/a><\/p><\/div><div class=\"tp_pub_image_bottom\"><img decoding=\"async\" name=\"Lignin solvation by ionic liquids: The role of cation\" src=\"https:\/\/ars.els-cdn.com\/content\/image\/1-s2.0-S0167732219362312-ga1.jpg\" style=\"max-width:-5px;\" alt=\"Lignin solvation by ionic liquids: The role of cation\" \/><\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>isom,suskt<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[78],"tags":[],"class_list":["post-22389","post","type-post","status-publish","format-standard","hentry","category-5_kt-seminars"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/22389","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/comments?post=22389"}],"version-history":[{"count":3,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/22389\/revisions"}],"predecessor-version":[{"id":22400,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/22389\/revisions\/22400"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=22389"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=22389"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=22389"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}