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Results: 641

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
Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Cristina Castanyer, Anna Pla-Quintana, Anna Roglans, Albert Artigas, Miquel Solà
Unveiling the regioselectivity of rhodium(I)-catalyzed [2 + 2 + 2] cycloaddition reactions for open-cage C₇₀ production
Beilstein J. Org. Chem., 2024, 20, 272-279
DOI: 10.3762/bjoc.20.28
Keywords: Cycloaddition, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Regioselectivite functionalization

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
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
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
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics

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
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
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis

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
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

O.A. Stasyuk, A.A. Voityuk, A.J. Stasyuk
Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C₁₈ to C₁₆
Chemistry A European J, 2024, 30, e202400215
DOI: 10.1002/chem.202400215
Keywords: Aromaticity, Computational chemistry

Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin
From Stilbenes tocarbo ‐Stilbenes: an Encouraging Prospect
Chemistry A European J, 2024, 30, e202400451
DOI: 10.1002/chem.202400451
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states