about
Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubesThe reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation.Mechanism of Ru(II)-catalyzed olefin insertion and C-H activation from quantum chemical studies.Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond.Mechanism of homogeneous Ir(III) catalyzed regioselective arylation of olefins.Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands.Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion.Selective oxidation of methane to methanol catalyzed, with C-H activation, by homogeneous, cationic gold.Mechanistic analysis of hydroarylation catalysts.Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability.The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands.Temperature dependence of blue phosphorescent cyclometalated Ir(III) complexes.Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state.Cyclometallated iridium and platinum complexes with noninnocent ligands.Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II).Unraveling the Wacker oxidation mechanisms.Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV).Facile functionalization of a metal carbon bond by O-atom transfer.Ligand-field excited states of metal hexacarbonyls.Synthesis, structure, and reactivity of O-donor Ir(III) complexes: C-H activation studies with benzene.Acid-catalyzed nucleophilic aromatic substitution: experimental and theoretical exploration of a multistep mechanism.CH activation with an O-donor iridium-methoxo complex.Methylrhenium trioxide revisited: mechanisms for nonredox oxygen insertion in an M-CH3 bond.Pd-mediated activation of molecular oxygen in a nonpolar medium.Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation.Thermal decomposition of RDX from reactive molecular dynamicsDevelopment and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide CatalystsDevelopment and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide CatalystsDevelopment of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO xHydrovinylation of Olefins Catalyzed by an Iridium Complex via CH Activation
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P50
name
Jonas Oxgaard
@en
type
label
Jonas Oxgaard
@en
prefLabel
Jonas Oxgaard
@en