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Results: 104

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

Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater
Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization
Journal of Polymer Science, 2025, 63, 1580-1591
DOI: 10.1002/pol.20241109
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

Masoud Komeijani, Naeimeh Bahri-Laleh, Zohreh Mirjafary, Massimo Christian D’Alterio, Morteza Rouhani, Hossein Sakhaeinia, Amin Hedayati Moghaddam, Seyed Amin Mirmohammadi, Albert Poater
PLA/PMMA Reactive Blending in the Presence of MgO as an Exchange Reaction Catalyst
Polymers, 2025, 17, 845-
DOI: 10.3390/polym17070845
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Àlex Díaz-Jiménez, Roger Monreal-Corona, Miquel Solà, Albert Poater, Anna Roglans, Anna Pla-Quintana
Synthesis of 1H -Isoindole-Containing Scaffolds Enabled by a Nitrile Trifunctionalization
ACS Catal., 2024, 14, 7381-7388
DOI: 10.1021/acscatal.4c00932
OpenAccess: Link
Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Keren Iudanov, NoyBracha Nechmad, Albert Poater, N. Gabriel Lemcoff
Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled
Angew Chem Int Ed, 2024, 63, e202412430
DOI: 10.1002/anie.202412430
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri-Laleh, Albert Poater
Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants
Applied Organom Chemis, 2024, 38, e7730
DOI: 10.1002/aoc.7730
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Jonathan Trouvé, Vanessa Delahaye, Michele Tomasini, Purushothaman Rajeshwaran, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Repurposing a supramolecular iridium catalystvia secondary Zn—O=C weak interactions between the ligand and substrate leads toortho -selective C(sp2 )–H borylation of benzamides with unusual kinetics
Chem. Sci., 2024, 15, 11794-11806
DOI: 10.1039/D4SC01515K
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Enzyme design, Organometallics, Sustainable Catalysis

Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak, Albert Poater
Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines
Chem. Sci., 2024, 15, 13405-13414
DOI: 10.1039/D4SC03873H
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics

Michał Michalak, Paweł Czerwiński, Katarzyna Śniady-Maciążek, Szymon Musioł, Oksana Danylyuk, Michał Wierzbicki, Michele Tomasini, Albert Poater
Chiral NHC Ligands for Enantioselective Gold(I) Catalysis Under Aerobic Conditions: the Importance of Conformational Flexibility and Steric Hindrance of NHC Ligand on Reactivity
Chemistry A European J, 2024, 30, e202303241
DOI: 10.1002/chem.202303241
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Nicolas Joly, Alessandro Colella, Monique-Edwige Mendy, MbayeDiagne Mbaye, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Blue‐Light Induced Iron‐Catalyzed Synthesis of γ,δ‐Unsaturated Ketones
ChemSusChem, 2024, 17, e202301472
DOI: 10.1002/cssc.202301472
OpenAccess: –
Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable Catalysis

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