Publications

Authors: Marika Di Berto Mancini, C. Maurits de Roo, Andy S. Sardjan, Ronald Hage, Giorgio Olivo, Osvaldo Lanzalunga, Marcel Swart, Wesley R. Browne

ACS Catalysis, 2025, 15, 9, 7482-7495

DOI: 10.1021/acscatal.5c00706

Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

Generation of [(N4Py)Fe(IV)═O]2+ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]+

Authors: Juan Chen, Andy S. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne

Inorganic Chemistry, 2025, 64, 19, 9408-9417

DOI: 10.1021/acs.inorgchem.4c05172

Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Dehydrogenative Coupling Reaction for the Synthesis of 5‐ and 6‐Heterocyclic Derivatives Catalyzed by Earth‐Abundant Metal‐Based Complexes

Authors: Nicolas Joly, Clara Mauclaire, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Asian Journal of Organic Chemistry, 2025, 14, 5

DOI: 10.1002/ajoc.202400728

Keywords: Homogeneous catalysis, Joint Exp-Comp, Sustainable catalysis

Alkane recognition enhanced by solvophobic interactions enables site-selective aliphatic C–H oxidation

Authors: Marco Galeotti, Laia Vicens, Miquel Costas

Chem, 2025, 11, 4, 102539

DOI: 10.1016/j.chempr.2025.102539

Keywords: Homogeneous catalysis, Non-covalent interactions, Oxidation, Reaction mechanisms, Supramolecular chemistry

Unveiling the Catalytic Activity of Nickel(II) Complexes of Pentadentate Ligands in Aromatic Oxidations

Authors: Anjana Rajeev, Sethuraman Muthuramalingam, Visvesvarar Pitchai Murugan, Miquel Costas, Prabha Vadivelu, Muniyandi Sankaralingam

ChemCatChem, 2025, 17, 6

DOI: 10.1002/cctc.202401645

Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable catalysis

Understanding Catalytic Enantioselective C–H Bond Oxidation at Nonactivated Methylenes Through Predictive Statistical Modeling Analysis

Authors: Arnau Call, Andrea Palone, Jordan P. Liles, Natalie P. Romer, Jacquelyne A. Read, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Miquel Costas

ACS Catalysis, 2025, 15, 3, 2110-2123

DOI: 10.1021/acscatal.4c05659

Keywords: Homogeneous catalysis, Oxidation, Predictive Chemistry, Reaction mechanisms, Regioselectivite functionalization

On the Functionalization of C60 with Vinylallenes Generated in situ by Rhodium Catalysis

Authors: Cristina Castanyer, Albert Artigas, Miquel Solà, Anna Pla‐Quintana, Anna Roglans

Advanced Synthesis & Catalysis, 2025, 367, 4

DOI: 10.1002/adsc.202401163

Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Characterization of σ and π reaction channels in hydrogen atom transfer reactions

Authors: Faiza Ahsan, Mursaleem Ansari, Johannes E.M.N. Klein, Marcel Swart

Journal of Inorganic Biochemistry, 2025, 272, 112989

DOI: 10.1016/j.jinorgbio.2025.112989

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Challenges in olefin metathesis: past, present and future

Authors: Artur Brotons-Rufes, Sergio Posada-Pérez, Juan Pablo Martínez, Steven P. Nolan, Albert Poater

Coordination Chemistry Reviews, 2025, 542, 216827

DOI: 10.1016/j.ccr.2025.216827

Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Copper‐Catalysed Synthesis of (E)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method

Authors: Lucas Pagès, Gracjan Kurpik, Rosa Mollfulleda, Racha Abed Ali Abdine, Anna Walczak, Florian Monnier, Marcel Swart, Artur R. Stefankiewicz, Marc Taillefer

ChemSusChem, 2025, 18, 2

DOI: 10.1002/cssc.202401450

Keywords: Computational chemistry, Homogeneous catalysis, Sustainable catalysis

Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion

Authors: Victor A. Lucas-Rosales, Miguel A. Vázquez, Gabriel Merino, Albert Poater, J. Oscar C. Jiménez-Halla

Organic Chemistry Frontiers, 2025, 12, 19, 5146-5156

DOI: 10.1039/d5qo01081k

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Sustainable catalysis

Terpene cyclization catalysis with a functional cavitand: driving selectivity through precise molecular recognition

Authors: Ricard López-Coll, Agustí Lledó

Organic Chemistry Frontiers, 2025, 12, 21, 5985-5991

DOI: 10.1039/d5qo00922g

Keywords: Computational chemistry, Confined space, Homogeneous catalysis, Non-covalent interactions, Supramolecular chemistry

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