{"id":838,"date":"2026-09-25T16:28:25","date_gmt":"2026-09-25T14:28:25","guid":{"rendered":"https:\/\/webs.uab.cat\/compushcat\/?page_id=838"},"modified":"2026-09-28T11:22:47","modified_gmt":"2026-09-28T09:22:47","slug":"research","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/compushcat\/en\/research\/","title":{"rendered":"Research"},"content":{"rendered":"\n<div id=\"research\" class=\"wp-block-group alignfull has-background\" style=\"background-color:#f3f6f4;padding-top:56px;padding-right:24px;padding-bottom:56px;padding-left:24px\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-container-core-group-is-layout-5ffb338f wp-block-group-is-layout-constrained\">\n<div class=\"wp-block-columns alignwide are-vertically-aligned-bottom is-layout-flex wp-container-core-columns-is-layout-52c0120e wp-block-columns-is-layout-flex\" style=\"margin-top:24px;margin-bottom:24px\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:45%\">\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#00733b;font-size:13px;font-weight:600;letter-spacing:0.12em;text-transform:uppercase\">Research lines<\/p>\n\n<h2 class=\"wp-block-heading\" style=\"font-size:40px\">Controlling selectivity, from metal catalysts to confined spaces<\/h2>\n<\/div>\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:55%\">\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67\">One question drives both lines: what decides which product a catalyst makes, and how fast? We answer it both in bulk solution and in confined spaces. Then we turn the answer into predictions that guide new catalysts in the lab.<\/p>\n<\/div>\n<\/div>\n\n<div class=\"wp-block-group alignwide has-border-color has-background\" style=\"border-color:#d5dfd9;border-width:1px;border-radius:14px;background-color:#ffffff;padding-top:26px;padding-right:26px;padding-bottom:26px;padding-left:26px\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-columns alignwide are-vertically-aligned-center is-layout-flex wp-container-core-columns-is-layout-52c0120e wp-block-columns-is-layout-flex\" style=\"margin-top:24px;margin-bottom:24px\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:42%\">\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1800\" height=\"942\" src=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188.jpg\" alt=\"Graphical abstract: synergistic Cu\/Pd catalysis\" class=\"wp-image-752\" srcset=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188.jpg 1800w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188-300x157.jpg 300w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188-1024x536.jpg 1024w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188-768x402.jpg 768w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188-1536x804.jpg 1536w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_jacs-4c07188-1200x628.jpg 1200w\" sizes=\"auto, (max-width: 1800px) 100vw, 1800px\" \/><\/figure>\n\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px;margin-top:4px;margin-bottom:18px\"><em>J. Am. Chem. Soc.<\/em> 2024 \u00b7 Synergistic Cu\/Pd borylative coupling<\/p>\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1800\" height=\"1018\" src=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J.jpg\" alt=\"Graphical abstract: Ni\/Cu cooperative catalysis\" class=\"wp-image-757\" srcset=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J.jpg 1800w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J-300x170.jpg 300w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J-1024x579.jpg 1024w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J-768x434.jpg 768w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J-1536x869.jpg 1536w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1039_D3CC01309J-1200x679.jpg 1200w\" sizes=\"auto, (max-width: 1800px) 100vw, 1800px\" \/><\/figure>\n\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px;margin-top:4px;margin-bottom:18px\"><em>Chem. Commun.<\/em> 2023 \u00b7 Ni\/Cu cooperative asymmetric propargylation<\/p>\n<\/div>\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:58%\">\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px;font-weight:600;letter-spacing:0.12em;text-transform:uppercase\">Ujaque \u00b7 Sciortino<\/p>\n\n<h3 class=\"wp-block-heading\" style=\"font-size:28px\">Homogeneous catalysis<\/h3>\n\n<p class=\"wp-block-paragraph\" style=\"font-size:16px\">Homogeneous catalysis is the group\u2019s founding expertise, built over more than two decades with leading experimental groups. Our mechanistic studies of Pd-catalysed cross-coupling, including the role of the base in the Suzuki\u2013Miyaura reaction, are widely cited references in the field, and the group was among the first in Spain to study gold catalysis computationally.<\/p>\n\n<p class=\"wp-block-paragraph\" style=\"font-size:16px\">Today we move from explaining catalysts to designing them. Computation guided the most selective catalyst reported to date for the asymmetric hydrogenation of imines, and showed how two metals cooperate to reach selectivities that no single-metal catalyst achieves.<\/p>\n\n<ul class=\"wp-block-list\">\n<li>Asymmetric hydrogenation of imines with Ir catalysts, where H-bonding and \u03c0\u2013\u03c0 contacts orient the substrate<\/li>\n\n<li>Anti-Markovnikov hydroamination with Au(I): the origin of regioselectivity<\/li>\n\n<li>Synergistic Cu\/Pd and Ni\/Cu catalysis; photocatalysis and first-row metals<\/li>\n\n<li>C\u2013H activation and functionalization by metal carbenes and nitrenes<\/li>\n<\/ul>\n\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px\">DFT \u00b7 microkinetics \u00b7 AIMD \u00b7 explicit\/implicit solvation<\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n<div class=\"wp-block-group alignwide has-border-color has-background\" style=\"border-color:#d5dfd9;border-width:1px;border-radius:14px;background-color:#ffffff;padding-top:26px;padding-right:26px;padding-bottom:26px;padding-left:26px\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-columns alignwide are-vertically-aligned-center is-layout-flex wp-container-core-columns-is-layout-52c0120e wp-block-columns-is-layout-flex\" style=\"margin-top:24px;margin-bottom:24px\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:58%\">\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px;font-weight:600;letter-spacing:0.12em;text-transform:uppercase\">Ujaque \u00b7 Sciortino<\/p>\n\n<h3 class=\"wp-block-heading\" style=\"font-size:28px\">Supramolecular catalysis and metal\u2013organic cages<\/h3>\n\n<p class=\"wp-block-paragraph\" style=\"font-size:16px\">The group is internationally known for explaining how metal\u2013organic cages (MOCs) work as molecular flasks: confined spaces that change how a substrate reacts compared with bulk solution. Multiscale simulations show how guests enter, bind and react, and how preorganization, solvent, charge and cavity size shape the outcome.<\/p>\n\n<ul class=\"wp-block-list\">\n<li>Why Prins and Nazarov cyclizations, key steps towards menthol and fragrances, run at neutral pH in water inside [Ga<sub>4<\/sub>L<sub>6<\/sub>]<sup>12\u2212<\/sup><\/li>\n\n<li>Diels\u2013Alder reactions and C\u2013C reductive elimination under confinement in [Pd<sub>6<\/sub>L<sub>4<\/sub>]<sup>12+<\/sup> and [Ga<sub>4<\/sub>L<sub>6<\/sub>]<sup>12\u2212<\/sup><\/li>\n\n<li>Rocking and shuttling of guests in metalloboxes; guest binding in Au(I) metallo-tweezers<\/li>\n\n<li>Reversible assembly of triply interlocked Al<sub>6<\/sub>L<sub>4<\/sub> and Ga<sub>6<\/sub>L<sub>4<\/sub> cages<\/li>\n\n<li>The same ideas extend to protein-like scaffolds and artificial metalloenzymes, a line G. Sciortino also develops as a member of the <a href=\"https:\/\/insilichem.com\/\">InSiliChem<\/a> group of Prof. J.-D. Mar\u00e9chal (UAB)<\/li>\n<\/ul>\n\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px\">MD \u00b7 metadynamics \u00b7 QM\/MM \u00b7 DFT<\/p>\n<\/div>\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:42%\">\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1641\" height=\"558\" src=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395.jpg\" alt=\"Graphical abstract: Diels\u2013Alder inside a Pd6L4 cage\" class=\"wp-image-744\" srcset=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395.jpg 1641w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395-300x102.jpg 300w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395-1024x348.jpg 1024w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395-768x261.jpg 768w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395-1536x522.jpg 1536w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acs-inorgchem-6c01395-1200x408.jpg 1200w\" sizes=\"auto, (max-width: 1641px) 100vw, 1641px\" \/><\/figure>\n\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px;margin-top:4px;margin-bottom:18px\"><em>Inorg. Chem.<\/em> 2026 \u00b7 Diels\u2013Alder reactions in [Pd<sub>6<\/sub>L<sub>4<\/sub>]<sup>12+<\/sup><\/p>\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1800\" height=\"1073\" src=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696.jpg\" alt=\"Graphical abstract: Prins cyclization inside a Ga4L6 cage\" class=\"wp-image-748\" srcset=\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696.jpg 1800w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696-300x179.jpg 300w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696-1024x610.jpg 1024w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696-768x458.jpg 768w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696-1536x916.jpg 1536w, https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2026\/09\/toc-10-1021_acscatal-4c04696-1200x715.jpg 1200w\" sizes=\"auto, (max-width: 1800px) 100vw, 1800px\" \/><\/figure>\n\n<p class=\"has-text-color wp-block-paragraph\" style=\"color:#5e6f67;font-size:13px;margin-top:4px;margin-bottom:18px\"><em>ACS Catal.<\/em> 2024 \u00b7 Prins reaction inside [Ga<sub>4<\/sub>L<sub>6<\/sub>]<sup>12\u2212<\/sup><\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n<\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>Research lines Controlling selectivity, from metal catalysts to confined spaces One question drives both lines: what decides which product a catalyst makes, and how fast? We answer it both in bulk solution and in confined spaces. Then we turn the answer into predictions that guide new catalysts in the lab. J. Am. Chem. Soc. 2024 [&hellip;]<\/p>\n","protected":false},"author":3116,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-838","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages\/838","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/users\/3116"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/comments?post=838"}],"version-history":[{"count":7,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages\/838\/revisions"}],"predecessor-version":[{"id":1151,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages\/838\/revisions\/1151"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/media?parent=838"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}