| Aryne-Based Synthesis of Cyclobutadiene-Containing Oligoacenes and Related Extended Biphenylene Derivatives |
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| Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production |
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| Unveiling the Role and Stabilization Mechanism of Cu<sup>+</sup> into Defective Ce-MOF Clusters during CO Oxidation |
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| Lithium anthraquinoids as catalysts in the ROP of lactide and caprolactone into cyclic polymers |
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| Selective furfural hydrogenolysis towards 2-methylfuran by controlled poisoning of Cu–Co catalysts with chlorine |
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| Low Oxidation State Cobalt Center Stabilized by a Covalent Organic Framework to Promote Hydroboration of Olefins |
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| Computational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworks |
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| Sustainable Synthesis of Silicon Precursors Coupled with Hydrogen Delivery Based on Circular Economy via Molecular Cobalt-Based Catalysts |
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| Role of Anions in 5‐Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations |
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| Chiral Ligands Based on Binaphthyl Scaffolds for Pd-Catalyzed Enantioselective C-H Activation/Cycloaddition Reactions |
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| Cyclic polylactide synthesis initiated by a lithium anthraquinoid: understanding the selectivity through DFT and diffusion NMR |
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| Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT |
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| Spectroscopic Evidence of Hyponitrite Radical Intermediate in NO Disproportionation at a MOF-Supported Mononuclear Copper Site |
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| How acid can become a dihydrogen complex in water? A DFT study |
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| Mechanically Constrained Catalytic Mn(CO)3Br Single Sites in a Two-Dimensional Covalent Organic Framework for CO2 Electroreduction in H2O |
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| Accelerating role of deaggregation agents in lithium-catalysed hydrosilylation of carbonyl compounds |
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| Activation of Copper Species on Carbon Nitride for Enhanced Activity in the Arylation of Amines |
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| Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework |
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| Gas reactions under intrapore condensation regime within tailored metal–organic framework catalysts |
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| Supramolecular Coordination of Pb2+ Defects in Hybrid Lead Halide Perovskite Films Using Truxene Derivatives as Lewis Base Interlayers |
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| Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles |
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| Chirality Transfer in Gold Nanoparticles by l-Cysteine Amino Acid: A First-Principles Study |
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| Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal–Ionic Liquid Interfaces |
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| Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement |
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| The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ?-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes |
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| A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling |
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| Creating Cavities at Palladium-Phosphine Interfaces for Enhanced Selectivity in Heterogeneous Biomass Conversion |
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| Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory |
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| Accessing Frustrated Lewis Pair Chemistry through Robust Gold@N-Doped Carbon for Selective Hydrogenation of Alkynes |
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| C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level |
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| Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant |
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| Computational design of functionalized metal-organic framework nodes for catalysis |
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| Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction |
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| Desulfinylation of Ag(I) Sulfinyl Mesoionic Carbenes: Preparation of C-Unsubstituted Au(I)-1,2,3-Triazole Carbene Complexes |
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| The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes |
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| Atomic layer deposition of Cu(i) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water |
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| Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins |
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| Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States |
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| Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation |
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| Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework |
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| Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature |
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| Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes |
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| Unprecedented Spectroscopic and Computational Evidence for Allenyl and Propargyl Titanocene(IV) Complexes: Electrophilic Quenching of Their Metallotropic Equilibrium |
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| Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst |
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| An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation |
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| Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation |
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| Silver(I)-Catalyzed Addition of Phenols to Alkyne Cobalt Cluster Stabilized Carbocations |
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| Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride |
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| Platinum(0)-mediated C-O bond activation of ethers: Via an S<inf>N</inf>2 mechanism |
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| Mechanistic Insight into the Facilitation of β-Lactam Fragmentation through Metal Assistance |
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| Ruthenium-catalyzed oxidative coupling of primary amines with internal alkynes through C-H bond activation: Scope and mechanistic studies |
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| A stable, mononuclear, cationic Pt(iii) complex stabilised by bulky N-heterocyclic carbenes |
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| Orbital-like motion of hydride ligands around low-coordinate metal centers |
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| The transmetalation process in Suzuki-Miyaura reactions: Calculations indicate lower barrier via boronate intermediate |
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| Coordinatively unsaturated T-shaped platinum(II) complexes stabilized by small N-heterocyclic carbene ligands. synthesis and cyclometalation |
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| Counteranion-dependent reaction pathways in the protonation of cationic ruthenium-vinylidene complexes |
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| Reactivity of coordinatively unsaturated bis(N-heterocyclic carbene) Pt(II) complexes toward H<inf>2</inf>. Crystal structure of a 14-electron Pt(II) hydride complex |
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| Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations |
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| Computational insight into 103Rh chemical shift-structure correlations in rhodium bis(phosphine) complexes |
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| Mechanistic studies on the Pd-catalyzed vinylation of aryl halides with vinylalkoxysilanes in water: The effect of the solvent and NaOH promoter |
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| Counteranion and solvent assistance in ruthenium-mediated alkyne to vinylidene isomerizations |
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| True and masked three-coordinate T-shaped platinum(II) intermediates |
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| Characterization of a paramagnetic, mononuclear Pt(III)-alkyl complex intermediate in carbon-halogen bond coupling reactions |
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| Tuning N-heterocyclic carbenes in T-shaped Pt II complexes for intermolecular C-H bond activation of arenes |
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| Do metal?water hydrogen bonds hold in solution? Insight from Ab initio molecular dynamics simulations |
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| Internal alkyne isomerization to vinylidene versus stable π-Alkyne: Theoretical and experimental study on the divergence of analogous Cp*Ru and TpRu systems |
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