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Results: 213

Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, ValentínG. Baonza, Mercedes Taravillo, Álvaro Lobato
Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions
Advanced Science, 2024, 11, 2401293
DOI: 10.1002/advs.202401293
OpenAccess: Link
Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

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, [], ASAP-
DOI: 10.1002/anie.202412430
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

SandeepKumar Thakur, Nil Roig, Roger Monreal-Corona, Jens Langer, Mercedes Alonso, Sjoerd Harder
Similarities and Differences in Benzene Reduction with Ca, Sr, Yb and Sm: Strong Evidence for Tetra‐Anionic Benzene
Angew Chem Int Ed, 2024, 63, e202405229
DOI: 10.1002/anie.202405229
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding

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, [], ASAP-
DOI: 10.1002/aoc.7730
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Mostafa Ahmadi, Gerard Pareras, MdBin Yeamin, Katrin Amann-Winkel, Albert Rimola, Albert Poater, Sebastian Seiffert
Coordination Geometry and Mineralization in Self-Healing Mussel-Inspired Hydrogels
Chem. Mater., 2024, 36, 3345-3358
DOI: 10.1021/acs.chemmater.4c00037
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Supramolecular chemistry

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

Xin-Ran Liu, Peng-Fei Cui, Yago García-Rodeja, Miquel Solà, Guo-Xin Jin
Formation and reactivity of a unique M⋯C–H interaction stabilized by carborane cages
Chem. Sci., 2024, 15, 9274-9280
DOI: 10.1039/D4SC01158A
OpenAccess: Link
Keywords: Chemical bonding, Non-covalent interactions

Gibu George, Anton J. Stasyuk, Miquel Solà
Prediction of the ground state for indenofluorene-type systems with Clar’s π-sextet model
Chem. Sci., 2024, [], ASAP-
DOI: 10.1039/D4SC03465A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V _Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, 53, 853-882
DOI: 10.1039/D3CS00725A
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis