Results: 257
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.4c00037Keywords: 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/D4SC01515KKeywords: 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/D4SC03873HKeywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics
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/D3CS00725AKeywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis
Jordi Soler, Sebastian Gergel, StephanC Hammer, Marc Garcia-Borràs
Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s
ChemBioChem, 2024, 25, e202400066
DOI: 10.1002/cbic.202400066Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Kai H. Schülke, Jana S. Fröse, Alina Klein, Marc Garcia-Borràs, Stephan C. Hammer
Efficient Transferase Engineering for SAM Analog Synthesis from Iodoalkanes
ChemBioChem, 2024, 25, e202400079
DOI: 10.1002/cbic.202400079Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
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.202303241Keywords: 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.202400215Keywords: 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.202400451Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states
A.J. Stasyuk, Jordi Poater, Henrik Ottosson
A Voyage into Chemical Bonds and Aromaticity
Chemistry A European J, 2024, 30, e202401206
DOI: 10.1002/chem.202401206Keywords: Aromaticity, Computational chemistry