Publications

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Results: 263

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

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

Sergei F. Vyboishchikov
Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents
J Comput Chem, 2026, 47, e70310
DOI: 10.1002/jcc.70310
OpenAccess: –
Keywords: Chemical bonding, Machine learning, Method development

Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà
Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π Bonding
J Comput Chem, 2026, 47, e70337
DOI: 10.1002/jcc.70337
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Sergio Moles Quintero, Artur Brotons‐Rufes, Irene Casademont‐Reig, Albert Poater, Miquel Solà, Sergio Posada‐Pérez, Mercedes Alonso
Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A CombinedG reen’s Function and Density Functional Theory Study
J Comput Chem, 2026, 47, e70371
DOI: 10.1002/jcc.70371
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà
Local Quadrupole Ellipticity as Predictor of Anion‐Affinity in Nanographenes
J Comput Chem, 2026, 47, e70393
DOI: 10.1002/jcc.70393
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Non-covalent interactions, Supramolecular chemistry

Pengfei Chen, Xinggao Ji, Zhao Zhao, Jie Zeng, Genfeng Feng, Congqing Zhu, Jin Xie, Jun Zhu, Miquel Solà, Qin Zhu
Formally Triplet Aluminyl Anions within the [Al₂ Pd₂ ]^2– Cluster Stabilized by All-Metal Double Aromaticity
J. Am. Chem. Soc., 2026, 148, 11834-11842
DOI: 10.1021/jacs.5c21125
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Reaction mechanisms

Iqra Sarfraz, Sergei F. Vyboishchikov, Miquel Solà, Albert Artigas
A simplified machine learning workflow for identifying potential singlet fission candidates: benzannulated biphenylenes as a case study
J. Mater. Chem. C, 2026, 14, 7190-7198
DOI: 10.1039/D5TC04137F
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Electron and energy transfer, Excited states, Spin states