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Results: 32

Agustí Lledó, Jordi Solà
The Intermolecular Pauson‐Khand Reaction: Applications, Challenges, and Opportunities
Adv Synth Catal, 2024, 366, 574-592
DOI: 10.1002/adsc.202301236
Keywords: Cycloaddition, Homogeneous catalysis, Ligand design, Organometallics, Reaction mechanisms

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, [], ASAP-
DOI: 10.1002/advs.202401293
Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

Julian Ludwig, Christian Curado-Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz-Barragán, Sílvia Osuna, Bernhard Hauer
Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases
Angew Chem Int Ed, 2024, [], ASAP-
DOI: 10.1002/anie.202318913
Keywords: Biocatalysis, Enzyme design

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

Kai H. Schülke, JanaS. Fröse, Alina Klein, Marc Garcia-Borràs, Stephan C. Hammer
Efficient Transferase Engineering for SAM Analog Synthesis from Iodoalkanes
ChemBioChem, 2024, [], ASAP-
DOI: 10.1002/cbic.202400079
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

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, [], ASAP-
DOI: 10.1002/cbic.202400066
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

C. Maurits de Roo, Andy Sardjan, Roy postmus, Marcel Swart, Ronald Hage, Wesley Richard Browne
Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation
ChemCatChem, 2024, [], ASAP-
DOI: 10.1002/cctc.202301594
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Luis Leyva-Parra, Ricardo Pino-Rios, Diego Inostroza, Miquel Solà, Mercedes Alonso, William Tiznado
Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202302415
Keywords: Aromaticity, Chemical bonding, Method development

Emily Monkcom, Laura Gomez Martin, Martin Lutz, Shengfa Ye, Eckhard Bill, Miquel Costas, RobertusJohannes Klein Gebbink
Synthesis, Structure and Reactivity of a Mononuclear N,N,O‐Bound Fe(II) α‐Keto‐Acid Complex
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202302710
Keywords: High-valent metal complexes, Ligand design, Reaction mechanisms

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, [], ASAP-
DOI: 10.1002/chem.202303241
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms