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Results: 4

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

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

Miquel Solà
In-plane aromatic metallo-annulenes: Bridging annulene and co-ordination chemistry
Science China Chem., 2026, 69, 7-8
DOI: 10.1007/s11426-025-2910-4
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

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