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Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies
GO TO OPEN ACCESS Catal. Sci. Technol. 2018, 8, 5763-5773 , DOI: 10.1039/C8CY00515J.
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Searching for Hidden Descriptors in the Metal–Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results
Inorg. Chem. 2018, 57 (23), 14660–14670, DOI: 10.1021/acs.inorgchem.8b02372.
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A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(ii)-C bonds
Chem. Sci. 2018, 9, 5039-5046, DOI: 10.1039/C8SC01161C.
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Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-Type Behavior
ACS Catal. 2018, 8 (8), 7495–7506, DOI: 10.1021/acscatal.8b01540.
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The Acetate Proton Shuttle between Mutually Trans Ligands
Organometallics 2018, 37 (15), 2645–2651, DOI: 10.1021/acs.organomet.8b00417.
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Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface
J. Chem. Inf. Model. 2018, 58 (9), 1828–1835, DOI: 10.1021/acs.jcim.8b00332.
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Accelerated Ru-Cu Trinuclear Cooperative C-H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation
GO TO OPEN ACCESS CHEM-EUR J 2018, 24 (57), 15178-15184, DOI: 10.1002/chem.201802886. -
Photoinduced O2-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex
J Am Chem Soc. 2018, 140 (43), 14150-14160, DOI: 10.1021/jacs.8b07455.
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Microkinetic modeling in homogeneous catalysis
Wiley Interdiscip Rev Comput Mol Sci. 2018, 8 (6), e1372, DOI: 10.1002/wcms.1372 . -
Enantioselective Synthesis of Aminodiols by Sequential Rhodium-Catalysed Oxyamination/Kinetic Resolution: Expanding the Substrate Scope of Amidine-Based Catalysis
CHEM-EUR J 2018, 24 (18), 4635-4642, DOI: 10.1002/chem.201705670 . -
Computational Description of a Huisgen Cycloaddition Inside a Self‐Assembled Nanocapsule
Eur. J. Org. Chem. 2018, 2018 (18), 2103-2109, DOI: 10.1002/ejoc.201800179. -
Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway
ACS Catal. 2018, 8 (5), 3733–3742, DOI: 10.1021/acscatal.8b00856.
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Copper-Catalyzed Borylative Ring Closing C-C Coupling toward Spiro- and Dispiroheterocycles
ACS Catal. 2018, 8 (4), 2833–2838, DOI: 10.1021/acscatal.8b00257.
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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches
J. Phys. Chem. A, 2018, 122 (5), 1392–1399, DOI: 10.1021/acs.jpca.7b11580.
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The role of computational results databases in accelerating the discovery of catalysts
Nat. Catal. 2018, 809–810, DOI: 10.1038/s41929-018-0176-4. -
Computationally Guided Design of a Readily Assembled Phosphite–Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions
ACS Catal. 2018, 8 (4), 3587–3601, DOI: 10.1021/acscatal.7b04192.
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Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides
Chem. Commun. 2018, 54 (75), 10646-10649, DOI: 10.1039/C8CC06379F.
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Measuring the Relative Reactivity of the Carbon–Hydrogen Bonds of Alkanes as Nucleophiles
COVER Angew Chem Int Ed Engl. 2018, 57 (42), 13848-13852, DOI: 10.1002/anie.201807448.
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Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems
GO TO OPEN ACCESS Chem. Eur. J 2018, 12383-12388, DOI: 10.1002/chem.201800627. -
New vistas in transmetalation with discrete “AgCF₃” species: Implications in Pd‐mediated trifluoromethylation reactions
COVER GO TO OPEN ACCESS Chem. Eur. J 2018, 24, 11895-11898, DOI: 10.1002/chem.201802586.* Invited contribution to the special issue dedicated to the 7th EuCheMS Chemistry Congress Liverpool (2018)
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A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation
COVER J. Am. Chem. Soc. 2018, 140, 3981-3987, DOI: 10.1021/jacs.7b12608.* Highlighted in JACS Spotlights (J. Am. Chem. Soc., 2018, 140, 3809).
** Highlighted on the Front Cover
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Oxidative Coupling Mechanisms: Current State of Understanding
GO TO OPEN ACCESS ACS Catal. 2018, 8, 1161-1172, DOI: 10.1021/acscatal.7b02974.* ACS Editor’s Choice
** Among the most cited articles in January 2018*** Among the most read articles in 2018
