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Results: 316

Artur Brotons-Rufes, Sergio Posada-Pérez, JuanPablo Martínez, Steven P. Nolan, Albert Poater
Challenges in olefin metathesis: past, present and future
Coordination Chemistry Reviews, 2025, 542, 216827-
DOI: 10.1016/j.ccr.2025.216827
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater
Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT
Dalton Trans., 2025, 54, 1655-1664
DOI: 10.1039/D4DT03182B
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Maryana Nadirova, Łukasz Grzesiński, Artur Brotons‐Rufes, Albert Poater, Anna Kajetanowicz, Karol Grela
Testing Differently Substituted Quinoxaline‐2,3‐Dithiolate Ligands inZ ‐Stereoretentive Olefin Metathesis Leading to Pheromone of Rice Yellow Stem Borer (Scirpophaga incertulas )
Euro J Lipid Sci & Tech, 2025, 127, ASAP-
DOI: 10.1002/ejlt.70012
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, JuanV. Alegre-Requena, Miquel Solà, Valerio D’Elia, Albert Poater
Systematic investigation of the role of the epoxides as substrates for CO2 capture in the cycloaddition reaction catalysed by ascorbic acid
Ind. Chem. Mater., 2025, 3, 452-463
DOI: 10.1039/D5IM00037H
OpenAccess: Link
Keywords: Cycloaddition, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater
Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis
Inorg. Chem., 2025, 64, 12755-12761
DOI: 10.1021/acs.inorgchem.5c01666
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Artur Brotons-Rufes, Sergio Posada-Pérez, Steven T. Diver, Albert Poater
Macrocyclic NHC Ligands in Hoveyda-Type Ru Alkene Metathesis Catalysts: Only Sterics?
Inorg. Chem., 2025, 64, 19485-19496
DOI: 10.1021/acs.inorgchem.5c03590
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Organometallics, Reaction mechanisms

Omkar Charapale, Jordi Poater, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Diels–Alder Cycloaddition of Cyclopentadiene to C60 and Si60 and Their Endohedral Li+ Counterparts
J. Phys. Chem. A, 2025, 129, 1386-1395
DOI: 10.1021/acs.jpca.4c08287
OpenAccess: Link
Keywords: Cycloaddition, Reaction mechanisms, Regioselectivite functionalization

Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà;, Albert Poater, Sergio Posada-Pérez
Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡
J. Phys. Chem. C, 2025, 129, 8075-8085
DOI: 10.1021/acs.jpcc.4c08038
OpenAccess: –
Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable Catalysis

Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

ZahraIzadi Kahkeshi, Mehdi Nekoomanesh Haghighi, Massimo Christian D’Alterio, Somayyeh SadatAfi Kheljani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Albert Poater
How ionic liquid composition affect Raffinate 1 polymerization in a cationic system?
Journal of Molecular Liquids, 2025, 437, 128569-
DOI: 10.1016/j.molliq.2025.128569
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms

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