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Results: 1857

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

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.202400066
OpenAccess: Link
Keywords: 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.202400079
OpenAccess: Link
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, e262023008
DOI: 10.1002/cbic.202300862
OpenAccess: –
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, 16, e202301594
DOI: 10.1002/cctc.202301594
OpenAccess: Link
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, [], e202400444
DOI: 10.1002/cctc.202400444
OpenAccess: Link
Keywords: Enzyme design

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, 30, e202302415
DOI: 10.1002/chem.202302415
OpenAccess: –
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, 30, e202302710
DOI: 10.1002/chem.202302710
OpenAccess: Link
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, 30, e202303241
DOI: 10.1002/chem.202303241
OpenAccess: –
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
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry