Publications

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Results: 143

Albert Poater, Susana P. García-Abellán, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez
CatalySeed: A Reaction Database for Ruthenium-Catalyzed Ethenolysis of Seed Oils with Applications in Machine Learning
ACS Catal., 2026, 16, 2160-2170
DOI: 10.1021/acscatal.5c06483
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Sustainable Catalysis

TusharKanti Das, Marcin Jesionek, MuhammadDanish Ali, Sayan Ganguly, Albert Poater
Advancing sustainability: circular economy strategies for fibrous polymer composites
Cleaner Materials, 2026, 19, 100381-
DOI: 10.1016/j.clema.2026.100381
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Nanomaterials, Predictive Chemistry, Sustainable Catalysis

Michele Tomasini, Lucia Caporaso, Martí Gimferrer, Albert Poater
On the use of chemical bonding descriptors in machine learning
Coordination Chemistry Reviews, 2026, 550, 217383-
DOI: 10.1016/j.ccr.2025.217383
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Aleix Comas-Vives, Albert Poater
Bridging heterogeneous and homogeneous catalysis in carbon dioxide valorization
npj Mater. Sustain., 2026, 4, ASAP-
DOI: 10.1038/s44296-026-00100-3
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Reaction mechanisms, Sustainable Catalysis

SahandHatami Ahmadvandi, MehdiNekoomanesh Haghighi, Maciej Spiegel, Josep Duran, FereshtehKarkhaneh Yousefi, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater
Synthesis of low molecular weight polyisobutylene using a sulfonated polyionic liquid as coinitiator
Results in Chemistry, 2026, 24, 103217-
DOI: 10.1016/j.rechem.2026.103217
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Mostafa Ahmadi, Yasothaa Thavayogarajah, Josep Duran, Albert Poater, Sebastian Seiffert
Reconfigurable Transient Polymer Networks Based on Heteroleptic Metal–Ligand Complexes
ACS Appl. Polym. Mater., 2025, 7, 16427-16433
DOI: 10.1021/acsapm.5c03436
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Ligand design, Non-covalent interactions, Sustainable Catalysis

Miguel Martinez‐Fernandez, MdBin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena
Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes
Adv Synth Catal, 2025, 5, 656-658
DOI: 10.1002/adsc.202401444
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

Nicolas Joly, Clara Mauclaire, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Dehydrogenative Coupling Reaction for the Synthesis of 5‐ and 6‐Heterocyclic Derivatives Catalyzed by Earth‐Abundant Metal‐Based Complexes
Asian J Org Chem, 2025, 14, e202400728
DOI: 10.1002/ajoc.202400728
OpenAccess: –
Keywords: Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis

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

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