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Results: 1817

Pau Font, Hugo Valdés, Xavi Ribas
Consolidation of the Oxidant‐Free Au(I)/Au(III) Catalysis Enabled by the Hemilabile Ligand Strategy
Angew Chem Int Ed, 2024, [], ASAP-
DOI: 10.1002/anie.202405824
Keywords: Cross-coupling reactions, Homogeneous catalysis, Ligand design, Organometallics

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

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, [], ASAP-
DOI: 10.1039/D4SC01158A
Keywords: Chemical bonding, Non-covalent interactions

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, Jana S. 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

Mario Saletti, Marco Paolino, Jacopo Venditti, Claudia Bonechi, Germano Giuliani, Stefania Lamponi, Giusy Tassone, Antonella Boccia, Chiara Botta, Lluís Blancafort, Federica Poggialini, Chiara Vagaggini, Andrea Cappelli
A Facile Access to Green Fluorescent Albumin Derivatives
ChemBioChem, 2024, 25, ASAP-
DOI: 10.1002/cbic.202300862
Keywords: Biomolecules and biomaterials, Computational chemistry, Excited states

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

Francesca Peccati, Elizabeth L. Noey, K.N. Houk, Sílvia Osuna, Gonzalo Jiménez-Osés
Interplay Between Substrate Polarity and Protein Dynamics in Evolved Kemp Eliminases
ChemCatChem, 2024, [], ASAP-
DOI: 10.1002/cctc.202400444
Keywords: Enzyme design