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Results: 3

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, [], ASAP-
DOI: 10.1002/adsc.202401444
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, 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, [], ASAP-
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

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