Publications

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Results: 89

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

Artur Brotons Rufes, Sergio Posada Pérez, Albert Poater
DFT in catalysis: Complex equations for practical computing applications in chemistry
Digital Chemical Engineering, 2026, 18, 100285-
DOI: 10.1016/j.dche.2025.100285
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Reaction optimization through mechanistic insight and predictive modelling
Digital Discovery, 2026, 5, 1447-1459
DOI: 10.1039/d5dd00543d
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Emili Besalú
Improving the SSIR Method: Implementation of an Exhaustive Multilevel Scan for Categorical Variables
IJMS, 2026, 27, 1972-
DOI: 10.3390/ijms27041972
OpenAccess: Link
Keywords: Chemoinformatics, Computational chemistry, Mathematical Chemistry, Method development, Predictive Chemistry

Joan Cabot-March, Xavier Jalencas, Jordi Mestres
SAFR: Enabling Fragment-Based Drug Discovery with a Synthetic Binding Pose Data Set
J. Chem. Inf. Model., 2026, 66, 4848-4862
DOI: 10.1021/acs.jcim.6c00217
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Method development, Predictive Chemistry

Diana Montes‐Grajales, Luca Menestrina, Ricard Garcia‐Serna, Jordi Mestres
ChemBang: Expanding the Chemical Space Around Small Molecules
Molecular Informatics, 2026, 45, ASAP-
DOI: 10.1002/minf.70036
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Arslan Ahmad, Roger Monreal-Corona, Arijit Saha, Anna Pla-Quintana, Sergio Posada-Pérez, Albert Poater
Mechanistic Insights into Nickel–NHC-Catalyzed Alkene Isomerization: A Computational Study on Selectivity and Reactivity
Organometallics, 2026, 45, 306-313
DOI: 10.1021/acs.organomet.5c00437
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

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

Stuart C.D. Kennington, Mou Mandal, Roger Monreal-Corona, Arijit Saha, Albert Poater, Anna Roglans, Anna Pla-Quintana
Head-to-Tail Selective [2 + 2 + 2] Cycloadditions of Bisallenes Enabled by Ligand-Free Nickel(0)
ACS Catal., 2025, 15, 15043-15049
DOI: 10.1021/acscatal.5c04046
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms