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Results: 409

Marco Galeotti, Laia Vicens, Miquel Costas
Alkane recognition enhanced by solvophobic interactions enables site-selective aliphatic C–H oxidation
Chem, 2025, 11, 102539-
DOI: 10.1016/j.chempr.2025.102539
OpenAccess: –
Keywords: Homogeneous catalysis, Non-covalent interactions, Oxidation, Reaction mechanisms, Supramolecular chemistry

Shiyi Yang, Tongliang Zhou, Xiang Yu, Albert Poater, Josep Duran, Maciej Spiegel, Luigi Cavallo, Steven P. Nolan, Michal Szostak
Late-stage functionalization of pharmaceuticals by C–C cross-coupling enabled by wingtip-flexible N-heterocyclic carbenes
Chem Catalysis, 2025, 5, 101297-
DOI: 10.1016/j.checat.2025.101297
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Joint Exp-Comp

Patrick M. Crossland, Bittu Chandra, Saikat Banerjee, Chase S. Abelson, Yisong Guo, Marcel Swart, Lawrence Que
Mimicking sMMOH chemistry: trapping the Sc³⁺ -bound nonheme Fe^III –O–O–Fe^III adduct prior to its conversion into an Fe^IV ₂ (μ-O)₂ core
Chem. Sci., 2025, 16, 19608-19613
DOI: 10.1039/d5sc05667e
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy, Spin states

Artur Brotons Rufes, JuanPablo Martínez, Nicolas Joly, Sylvain Gaillard, JeanLuc Renaud, Sergio Posada Pérez, Albert Poater
First Row Transition Metals in Olefin Metathesis: The Role of Iron and Manganese
ChemCatChem, 2025, 17, e00570
DOI: 10.1002/cctc.202500570
OpenAccess: Link
Keywords: Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Anjana Rajeev, Sethuraman Muthuramalingam, VisvesvararPitchai Murugan, Miquel Costas, Prabha Vadivelu, Muniyandi Sankaralingam
Unveiling the Catalytic Activity of Nickel(II) Complexes of Pentadentate Ligands in Aromatic Oxidations
ChemCatChem, 2025, 17, e202401645
DOI: 10.1002/cctc.202401645
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis

Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna
Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility
Chemistry A European J, 2025, 31, e202403747
DOI: 10.1002/chem.202403747
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Esther Pruna Cortada, Sílvia Osuna
Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design
Comptes Rendus. Chimie, 2025, 28, 383-395
DOI: 10.5802/crchim.389
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

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

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, e70012
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