![\"\"](\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2023\/07\/person_looking_at_screen-300x300.png\")
<\/figure>\n<\/div>\n\n\nHomogeneous (Molecular) Catalysis<\/h2>\n\n\n\n
We are interested in elucidating reaction mechanisms and the origins of regio- and stereo-selectivities of catalytic reactions, mainly (but not only) based on metal complexes. Elucidating their mechanisms helps to explain how they work and to predict their behavior. Modern computational techniques based on quantum chemical methods, scaling up to sampling methods have proven to be sufficiently accurate to achieve these purposes.<\/p>\n\n\n
![\"\"](\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2023\/08\/imatge-3.png\")
<\/figure>\n<\/div>\n\n\nSelected publications:<\/p>\n\n\n\n
- \n
- Iker Zapirain-Gysling, Gantulga Norjmaa, Jean Didier Mar\u00e9chal, Gregori Ujaque “Origin of Catalysis by the [Ga4<\/sub>L6<\/sub>]12\u2013<\/sup> Metallocage on the Prins Reaction”
ACS Catalysis, 14, 18722\u201318733 (2024)<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Jorge Escorihuela, Agust\u00ed Lled\u00f3s, Gregori Ujaque
\u201cAnti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View\u201d
Chemical Reviews<\/em> , 123, 9139-9203 (2023)
https:\/\/doi.org\/10.1021\/acs.chemrev.2c00482<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Gantulga Norjmaa, Gregori Ujaque and Agust\u00ed Lled\u00f3s
\u201cBeyond Continuum Solvent Models in Computational Homogeneous Catalysis\u201d
Topics in Catalysis, <\/em>65, 118\u2013140 (2022)
https:\/\/doi.org\/10.1007\/s11244-021-01520-2<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Giuseppe Sciortino, Sara Mu\u00f1oz-L\u00f3pez, Agust\u00ed Lled\u00f3s, Gregori Ujaque \u201cComparative Mechanistic Study on [Au(NHC)]+<\/sup> Catalyzed Hydration of Alkynes, Alkenes and Allenes\u201d
Organometallics, <\/em>39, 3469\u22123479(2020).
https:\/\/doi.org\/10.1021\/acs.organomet.0c00292<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Albert Cabr\u00e9, Sergi Rafael, Giuseppe Sciortino, Gregori Ujaque, Xavier Verdaguer, Agust\u00ed Lled\u00f3s and Antoni Riera \u201cCatalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols\u201d
Angewandte Chemie, Int. Ed.<\/em> 49, 3181-3186 (2020).
https:\/\/doi.org\/10.1002\/anie.201915772<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Almudena Couce-Rios, Agust\u00ed Lled\u00f3s, Israel Fern\u00e1ndez, Gregori Ujaque \u201cOrigin of the anti-Markovnikov hydroamination of alkenes catalyzed by L-Au(I) complexes: coordination mode determines regioselectivity\u201d
ACS Catalysis, <\/em>9, 848-858 (2019).
https:\/\/doi.org\/10.1021\/ja4031616<\/a><\/li>\n<\/ul>\n\n\n\n<\/p>\n\n\n\n
Supramolecular Reactivity<\/h2>\n\n\n\n
Supramolecular chemistry has evolved into an interdisciplinary field across different areas. Host\u2013guest interactions are at the heart of this fascinating field since they are responsible for the binding of substrates (guests) to molecular receptors (hosts). The use of computational techniques is essential to acquire a meaningful understanding at a molecular level of the encapsulation process as well as the catalytic reactions.<\/p>\n\n\n
\n![\"\"](\"https:\/\/webs.uab.cat\/compushcat\/wp-content\/uploads\/sites\/448\/2023\/08\/imatge-1.png\")
<\/figure>\n<\/div>\n\n\n- \n
- Susana Ib\u00e1\u00f1ez, Merc\u00e8 Alemany-Chavarria, Louise N. Dawe, Gregori Ujaque, Eduardo Peris
\u201cRocking (and shuttling) in a nanosized metallobox\u201d
Angewandte Chemie, International Edition<\/em>, e202514744 (2025)<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Iker Zapirain-Gysling, Gantulga Norjmaa, Jean Didier Mar\u00e9chal, Gregori Ujaque \u201cOrigin of Catalysis by the [Ga4<\/sub>L6<\/sub>]12\u2013<\/sup>\u00a0Metallocage on the Prins Reaction\u201d
ACS Catalysis, 14, 18722\u201318733 (2024)<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Gantulga Norjmaa, Fahmi Himo, Jean\u2010Didier Mar\u00e9chal and Gregori Ujaque \u201cCatalysis by [Ga4<\/sub>L6<\/sub>]12-<\/sup> Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key\u201d
Chemistry A European Journal, <\/em>27, e202201792 (1 of 9) (2022)
https:\/\/doi.org\/10.1002\/chem.202201792<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Gantulga Norjmaa, Pietro Vidossich, Jean\u2010Didier Mar\u00e9chal and Gregori Ujaque \u201cModeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12\u2013 Supramolecular Organometallic Cage\u201d
Journal of Chemical Information and Modelling<\/em>, 61, 4370-4381 (2021).
https:\/\/doi.org\/10.1021\/acs.jcim.1c00348<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Gantulga Norjmaa, Jean Didier Mar\u00e9chal, Gregori Ujaque \u201cReaction Rate Inside the Cavity of [Ga4<\/sub>L6<\/sub>]12-<\/sup> Supramolecular Metallocage is Regulated by the Encapsulated Solvent\u201d
Chemistry A European Journal<\/em>, 26, 69-88-6992(2020).
https:\/\/doi.org\/10.1002\/chem.201905608<\/a><\/li>\n<\/ul>\n\n\n\n- \n
- Gantulga Norjmaa, Jean-Didier Mar\u00e9chal and Gregori Ujaque \u201cMicrosolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4<\/sub>L6<\/sub>]12\u2013<\/sup> Metallocage\u201d
Journal of the American Chemical Society<\/em>, 141, 13114-13123(2019).
https:\/\/doi.org\/10.1021\/jacs.9b04909<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"Our research group is focused on the application of computational chemistry methods to understand molecular catalysis and supramolecular reactivity. We combine theoretical methods to explore homogeneous catalysis and supramolecular reactivity, working in close contact to experimentalists. Homogeneous (Molecular) Catalysis We are interested in elucidating reaction mechanisms and the origins of regio- and stereo-selectivities of catalytic […]<\/p>\n","protected":false},"author":1200,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-19","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/pages\/19","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/users\/1200"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/comments?post=19"}],"version-history":[{"count":30,"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/pages\/19\/revisions"}],"predecessor-version":[{"id":564,"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/pages\/19\/revisions\/564"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/compushcat\/wp-json\/wp\/v2\/media?parent=19"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
- Gantulga Norjmaa, Jean-Didier Mar\u00e9chal and Gregori Ujaque \u201cMicrosolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4<\/sub>L6<\/sub>]12\u2013<\/sup> Metallocage\u201d
- Gantulga Norjmaa, Jean Didier Mar\u00e9chal, Gregori Ujaque \u201cReaction Rate Inside the Cavity of [Ga4<\/sub>L6<\/sub>]12-<\/sup> Supramolecular Metallocage is Regulated by the Encapsulated Solvent\u201d
- Gantulga Norjmaa, Pietro Vidossich, Jean\u2010Didier Mar\u00e9chal and Gregori Ujaque \u201cModeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12\u2013 Supramolecular Organometallic Cage\u201d
- Gantulga Norjmaa, Fahmi Himo, Jean\u2010Didier Mar\u00e9chal and Gregori Ujaque \u201cCatalysis by [Ga4<\/sub>L6<\/sub>]12-<\/sup> Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key\u201d
- Iker Zapirain-Gysling, Gantulga Norjmaa, Jean Didier Mar\u00e9chal, Gregori Ujaque \u201cOrigin of Catalysis by the [Ga4<\/sub>L6<\/sub>]12\u2013<\/sup>\u00a0Metallocage on the Prins Reaction\u201d
- Susana Ib\u00e1\u00f1ez, Merc\u00e8 Alemany-Chavarria, Louise N. Dawe, Gregori Ujaque, Eduardo Peris
- Almudena Couce-Rios, Agust\u00ed Lled\u00f3s, Israel Fern\u00e1ndez, Gregori Ujaque \u201cOrigin of the anti-Markovnikov hydroamination of alkenes catalyzed by L-Au(I) complexes: coordination mode determines regioselectivity\u201d
- Albert Cabr\u00e9, Sergi Rafael, Giuseppe Sciortino, Gregori Ujaque, Xavier Verdaguer, Agust\u00ed Lled\u00f3s and Antoni Riera \u201cCatalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols\u201d
- Giuseppe Sciortino, Sara Mu\u00f1oz-L\u00f3pez, Agust\u00ed Lled\u00f3s, Gregori Ujaque \u201cComparative Mechanistic Study on [Au(NHC)]+<\/sup> Catalyzed Hydration of Alkynes, Alkenes and Allenes\u201d
- Gantulga Norjmaa, Gregori Ujaque and Agust\u00ed Lled\u00f3s
- Jorge Escorihuela, Agust\u00ed Lled\u00f3s, Gregori Ujaque