Publications

More filters

Results: 147

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

Jona T. Schelle, JulianL. Wissner, Isabell Muth, Carla Calvó‐Tusell, Jonathan Berger, Marc Garcia‐Borràs, Gloria Saab‐Rincón, Bernhard Hauer
Engineering Cumene Dioxygenase for Regioselective Hydroxylation of Monoterpenes and Monoterpenoids
Adv Synth Catal, 2026, 368, ASAP-
DOI: 10.1002/adsc.70323
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Sustainable Catalysis

Nikos Siakavaras, Arnau Call, Massimo Bietti, Miquel Costas
Desymmetrization of Malonic Monoesters and Malonic Acids via Enantioselective Catalytic C(sp³)─H Oxidation
Angew. Chem. Int. Ed., 2026, , 1433-7851
DOI: 10.1002/anie.1030779
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Ligand design, Oxidation, Sustainable Catalysis

Sergio García-Dalí, Javier Quílez-Bermejo, Denis Diatlov, Wouter Marchal, Elien Derveaux, Jimena Castro-Gutiérrez, María T. Izquierdo, Lluís Blancafort, Alain Celzard, Vanessa Fierro
Tuning surface phosphorus chemistry in metal-free carbon electrocatalysts for enhanced hydrogen evolution
Carbon, 2026, 253, 121425-
DOI: 10.1016/j.carbon.2026.121425
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, 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

Margarida Borrell, Marco Galeotti, Laia Vicens, Tomer Mintz, Arnau Call, Doron Pappo, Miquel Costas
Installing Axial Chirality by Atroposelective C(sp³ )–H Bond Oxidation
J. Am. Chem. Soc., 2026, 148, 21080-21091
DOI: 10.1021/jacs.6c06123
OpenAccess: Link
Keywords: Homogeneous catalysis, Ligand design, Method development, Oxidation, Sustainable Catalysis

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

Najoua Choukairi Afailal, Siu-Chung Chan, Miquel Costas
Manganese‐Catalyzed Enantioselective Dearomative Epoxidation of Naphthalenes with Aqueous Hydrogen Peroxide
Angew Chem Int Ed, 2025, 64, e202504356
DOI: 10.1002/anie.202504356
OpenAccess: Link
Keywords: Aromaticity, High-valent metal complexes, Homogeneous catalysis, Oxidation, Sustainable Catalysis