Publications

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

2025

Catalyst‐Directed Selectivity in Vinylcarbene Reactions: A Comparative Study of Ag, Rh, and Cu Complexes

Authors: Roger Monreal‐Corona, Àlex Díaz‐Jiménez, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater, Anna Pla‐Quintana

Advanced Synthesis & Catalysis, 2025, 367, 15

DOI: 10.1002/adsc.70007

Keywords: Chemical bonding, Cycloaddition, Organometallics, Predictive Chemistry, Reaction mechanisms

Iron-Catalyzed Intermolecular N–H Insertion Using Acceptor–Acceptor Carbenes Derived from Iodonium Ylides

Authors: Àlex Díaz-Jiménez, Nil Insa-Carreras, Anna Roglans, Anna Pla-Quintana, Miquel Costas

Organic Letters, 2025, 27, 29, 7804-7809

DOI: 10.1021/acs.orglett.5c02000

Keywords: Homogeneous catalysis, Reaction mechanisms, Sustainable catalysis

Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions

Authors: Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez

Applied Surface Science, 2025, 698, 163050

DOI: 10.1016/j.apsusc.2025.163050

Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

First Row Transition Metals in Olefin Metathesis: The Role of Iron and Manganese

Authors: Artur Brotons Rufes, Juan Pablo Martínez, Nicolas Joly, Sylvain Gaillard, Jean Luc Renaud, Sergio Posada Pérez, Albert Poater

ChemCatChem, 2025, 17, 13

DOI: 10.1002/cctc.202500570

Keywords: Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

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

Authors: Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater

Inorganic Chemistry, 2025, 64, 25, 12755-12761

DOI: 10.1021/acs.inorgchem.5c01666

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes

Authors: Miguel Martinez‐Fernandez, Md Bin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena

Advanced Synthesis & Catalysis, 2025, 367, 9

DOI: 10.1002/adsc.202401444

Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

A Transient, Highly Reactive Fe(IV)═O Species Revealed Through the Interference by O2 in the Activation of Organic Peracids by [(N4Py)Fe(II)]2+

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

Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡

Authors: Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà, Albert Poater, Sergio Posada-Pérez

The Journal of Physical Chemistry C, 2025, 129, 17, 8075-8085

DOI: 10.1021/acs.jpcc.4c08038

Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable catalysis

Choline-based amino acid ionic liquids for CO2 capture

Authors: 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

Journal of Molecular Liquids, 2025, 424, 127084

DOI: 10.1016/j.molliq.2025.127084

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides

Authors: Michele Tomasini, Michal Szostak, Albert Poater

Asian Journal of Organic Chemistry, 2025, 14, 4

DOI: 10.1002/ajoc.202400749

Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization

Authors: Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater

Journal of Polymer Science, 2025, 63, 7, 1580-1591

DOI: 10.1002/pol.20241109

Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

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

PLA/PMMA Reactive Blending in the Presence of MgO as an Exchange Reaction Catalyst

Authors: Masoud Komeijani, Naeimeh Bahri-Laleh, Zohreh Mirjafary, Massimo Christian D’Alterio, Morteza Rouhani, Hossein Sakhaeinia, Amin Hedayati Moghaddam, Seyed Amin Mirmohammadi, Albert Poater

Polymers, 2025, 17, 7, 845

DOI: 10.3390/polym17070845

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Design, Synthesis, and Characterization of pH-Resettable Photoswitches Mimicking the GFP Fluorophore Structure

Authors: Nicola Ferrara, Germano Giuliani, Marios Maimaris, Salvatore Prioli, Madushanka Manathunga, Lluís Blancafort, Jérémie Léonard, Andrea Cappelli, Massimo Olivucci, Marco Paolino

The Journal of Physical Chemistry B, 2025, 129, 11, 2845-2855

DOI: 10.1021/acs.jpcb.4c07003

Keywords: Computational chemistry, Excited states, Reaction mechanisms

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

Diels–Alder Cycloaddition of Cyclopentadiene to C60 and Si60 and Their Endohedral Li+ Counterparts

Authors: Omkar Charapale, Jordi Poater, Sergio Posada-Pérez, Miquel Solà, Albert Poater

The Journal of Physical Chemistry A, 2025, 129, 5, 1386-1395

DOI: 10.1021/acs.jpca.4c08287

Keywords: Cycloaddition, 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

12 3...14 Next »