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Results: 1866

Bittu Chandra, Faiza Ahsan, Yuan Sheng, Marcel Swart, Lawrence Que
A tale of two topological isomers: Uptuning [Fe^IV (O)(Me₄ cyclam)]²⁺ for olefin epoxidation
Proc. Natl. Acad. Sci. U.S.A., 2024, 121, e2319799121
DOI: 10.1073/pnas.2319799121
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, RaisulAwal Mahmood, MuhammadUsman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Results in Surfaces and Interfaces, 2024, 14, 100175-
DOI: 10.1016/j.rsurfi.2023.100175
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
SciPost Chem., 2024, 3, ASAP-
DOI: 10.21468/SciPostChem.3.1.001
OpenAccess: Link
Keywords: Computational chemistry, Method development, Predictive Chemistry, Spectroscopy

Andrea Palone, Massimo Bietti, Miquel Costas
Enzymatic and Bio-Inspired Enantioselective Oxidation of Non-Activated C(sp 3)–H Bonds
Synthesis, 2024, [], ASAP-
DOI: 10.1055/a-2403-0760
OpenAccess: –
Keywords: Biocatalysis, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Olga A. Stasyuk, Alexander A. Voityuk, Anton J. Stasyuk, Miquel Solà
Photoinduced Electron Transfer in Inclusion Complexes of Carbon Nanohoops
Acc. Chem. Res., 2023, 57, 37-46
DOI: 10.1021/acs.accounts.3c00488
OpenAccess: Link
Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol
Decoding the CO₂ Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications
ACS Catal., 2023, 13, 10375-10385
DOI: 10.1021/acscatal.3c01430
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable Catalysis

Markus R. Busch, Lukas Drexler, DhaniRam Mahato, Caroline Hiefinger, Sílvia Osuna, Reinhard Sterner
Retracing the Rapid Evolution of an Herbicide-Degrading Enzyme by Protein Engineering
ACS Catal., 2023, 13, 15558-15571
DOI: 10.1021/acscatal.3c04010
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Jordi Vila, Miquel Solà, Thierry Achard, Stéphane Bellemin-Laponnaz, Anna Pla-Quintana, Anna Roglans
Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes
ACS Catal., 2023, [], 3201-3210
DOI: 10.1021/acscatal.2c05790
OpenAccess: –
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Johann B. Kasper, Laia Vicens, C.Maurits de Roo, Ronald Hage, Miquel Costas, Wesley R. Browne
Reversible Deactivation of Manganese Catalysts in Alkene Oxidation and H₂ O₂ Disproportionation
ACS Catal., 2023, 13, 6403-6415
DOI: 10.1021/acscatal.3c00866
OpenAccess: Link
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
ACS Catal., 2023, 13, 7715-7729
DOI: 10.1021/acscatal.3c01742
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms