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Results: 1915

Arnau Call, Andrea Palone, JordanP. Liles, Natalie P. Romer, Jacquelyne A. Read, JosepM. Luis, Matthew S. Sigman, Massimo Bietti, Miquel Costas
Understanding Catalytic Enantioselective C–H Bond Oxidation at Nonactivated Methylenes Through Predictive Statistical Modeling Analysis
ACS Catal., 2025, 15, 2110-2123
DOI: 10.1021/acscatal.4c05659
OpenAccess: Link
Keywords: Homogeneous catalysis, Oxidation, Predictive Chemistry, Reaction mechanisms, Regioselectivite functionalization

Sophie Staar, Miquel Estévez-Gay, Felix Kaspar, Sílvia Osuna, Anett Schallmey
Engineering of Conserved Sequence Motif 1 Residues in Halohydrin Dehalogenase HheC Simultaneously Enhances Activity, Stability, and Enantioselectivity
ACS Catal., 2025, [], 5257-5272
DOI: 10.1021/acscatal.5c00819
OpenAccess: Link
Keywords: Enzyme design

Marika Di Berto Mancini, C. Maurits de Roo, AndyS. Sardjan, Ronald Hage, Giorgio Olivo, Osvaldo Lanzalunga, Marcel Swart, Wesley R. Browne
A Transient, Highly Reactive Fe(IV)═O Species Revealed Through the Interference by O₂ in the Activation of Organic Peracids by [(N4Py)Fe(II)]²⁺
ACS Catal., 2025, 15, 7482-7495
DOI: 10.1021/acscatal.5c00706
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

Marcel Swart, Isaac Garcia-Bosch
Characterization of Three Intermediates in an Unusual Copper-Dependent Enzyme
ACS Cent. Sci., 2025, [], ASAP-
DOI: 10.1021/acscentsci.5c00732
OpenAccess: Link
Keywords: Homogeneous catalysis, Spectroscopy

Miguel Martinez‐Fernandez, MdBin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena
Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes
Adv Synth Catal, 2025, [], ASAP-
DOI: 10.1002/adsc.202401444
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

Jiacheng Li, Cristina Duran, Balázs Pogrányi, Katy A.S. Cornish, Jared Cartwright, Sílvia Osuna, William P. Unsworth, Gideon Grogan
Divergent Oxidation Reactions ofE ‐ andZ ‐Allylic Primary Alcohols by an Unspecific Peroxygenase
Angew Chem Int Ed, 2025, [], ASAP-
DOI: 10.1002/anie.202422241
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Aditesh Mondal, Kevin Breitwieser, Sergi Danés, Annette Grünwald, Frank W. Heinemann, Bernd Morgenstern, Frank Müller, Michael Haumann, Maximilian Schütze, Dustin Kass, Kallol Ray, Dominik Munz
π‐Lewis Base Activation of Carbonyls and Hexafluorobenzene
Angew Chem Int Ed, 2025, 64, ASAP-
DOI: 10.1002/anie.202418738
OpenAccess: Link
Keywords: High-valent metal complexes

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, [], ASAP-
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Nicolas Joly, Clara Mauclaire, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Dehydrogenative Coupling Reaction for the Synthesis of 5‐ and 6‐Heterocyclic Derivatives Catalyzed by Earth‐Abundant Metal‐Based Complexes
Asian J Org Chem, 2025, [], ASAP-
DOI: 10.1002/ajoc.202400728
OpenAccess: –
Keywords: Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis

Zahra Noori, Miquel Solà, Clara Viñas, Francesc Teixidor, Jordi Poater
Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane
Beilstein J. Org. Chem., 2025, 21, 412-420
DOI: 10.3762/bjoc.21.29
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials