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Results: 44

R. Barzaga, B. Kerkeni, D.A. García-Hernández, X. Ribas, T. Pelachs, M. Manteiga, A. Manchado, M.A. Gómez-Muñoz, T. Huertas-Roldán, G. Ouerfelli
Peculiarities in the infrared emission of polycyclic aromatic hydrocarbon-C₆₀ adducts
A&A, 2025, 704, A300-
DOI: 10.1051/0004-6361/202554031
OpenAccess: Link
Keywords: Computational chemistry, Cycloaddition, Regioselectivite functionalization

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

Judith Münch, Jordi Soler, Ofir Gildor-Cristal, Sarel J. Fleishman, Marc Garcia-Borràs, Martin J. Weissenborn
Computationally Designed Peroxygenases That Exhibit Diverse and Selective Terpene Oxyfunctionalization
ACS Catal., 2025, [], 12741-12755
DOI: 10.1021/acscatal.5c02412
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Emely Jockmann, Helena Girame, Wieland Steinchen, Kalle Kind, Gert Bange, Kai Tittmann, Michael Müller, Ferran Feixas, Marc Garcia-Borràs, Jennifer N. Andexer
How to Tell an N from an O: Controlling the Chemoselectivity of Methyltransferases
ACS Catal., 2025, 15, 6410-6425
DOI: 10.1021/acscatal.5c00834
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Molecular Dynamics interactions, Biomolecules and biomaterials

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

Anthony J. Huls, Jordi Soler, Yuxuan Su, Yunfang Yang, Marc Garcia-Borràs, Xiongyi Huang
Biocatalytic Olefin Difunctionalization for Synthesis of Chiral 2‐Azidoamines Using Nonheme Iron Enzymes
Angew Chem Int Ed, 2025, 64, e202423403
DOI: 10.1002/anie.202423403
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez
Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions
Applied Surface Science, 2025, 698, 163050-
DOI: 10.1016/j.apsusc.2025.163050
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, 14, e202400749
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, SadeedBin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Cell Reports Physical Science, 2025, 6, 102348-
DOI: 10.1016/j.xcrp.2024.102348
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive 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