Browsing by Subject "Reaction kinetics"
Now showing items 1-20 of 33
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Article
Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis set
(2006)The authors consider the problem of computing tunneling matrix elements for bridge-mediated electron transfer reactions using the Löwdin [J. Math. Phys. 3, 969 (1962)
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Article
Control of the morphology of crystalline calcium hydroxide
(2001)The reaction of solid calcium hydroxide with liquid or gaseous methanol, ethanol and toluene, and the effect this has on the surface properties of the solid was examined, as well as the modification of crystal habit by the ...
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Article
Detection of the His-heme Fe2+-NO species in the reduction of NO to N2O by ba3-oxidase from thermus thermophilus
(2005)Reaction pathways in the enzymatic formation and cleavage of the N-N and N-O bonds, respectively, are difficult to verify without the structure of the intermediates, but we now have such information on the heme a3 2+-NO ...
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Article
Effect of support composition on the origin and reactivity of carbon formed during dry reforming of methane over 5 wt% Ni/Ce1-xMxO2-δ (M = Zr4+, Pr3+) catalysts
(2016)Carbon dioxide reforming of methane to synthesis gas in the 550-750°C range over 5 wt% Ni/Ce1-xMxO2-δ (M = Zr4+, Pr3+) solids has been investigated with respect to the effects of support chemical composition and reaction ...
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Article
Effects of W6+ doping of TiO2 on the reactivity of supported Rh toward NO: Transient FTIR and mass spectroscopy studies
(1997)The transient adsorption and dissociation of NO over Rh supported on undoped and W6+-doped TiO2 in the temperature range of 25-450°C has been studied by FTIR and mass spectroscopy. It was found that at 25 °C three kinds ...
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Article
From colloidal aggregates to layered nanosized structures in polymer-surfactant systems. 1. Basic phenomena
(2001)In this work, we examine the rich crystallization behavior that occurs in PbII/S-II/poly(ethylene oxide) (PEO)/sodium dodecyl sulfate (SDS) systems, in which the anionic surfactant interacts strongly with the polymer ...
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Article
Inelastic electron tunneling erases coupling-pathway interferences
(2004)Theoretical analysis of nonadiabatic electron-transfer reactions in molecules usually assumes that electron amplitude propagates coherently from the reductant to the oxidant via covalent and noncovalent coupling pathways. ...
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Article
Kinetics of methane oxidative coupling on zinc-doped titanium oxide
(1992)A kinetic study of methane conversion to C2-hydrocarbons was conducted by cofeeding methane and oxygen at 1 bar total pressure over a series of zinc-doped TiO2 catalysts. The zinc dopant concentration was varied between 1 ...
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Article
Large scale structures in nanocomposite hydrogels
(2005)The physical picture of the large scale structures in nanocomposite hydrogels and some of their unique behavior were discussed. The aqueous solutions of the synthetic hectorite type clay, Laponite RD (LRD) and poly(ethylene ...
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Article
Low-temperature H2-SCR of NO on a novel Pt/MgO-CeO2 catalyst
(2007)The selective catalytic reduction of NO by H2 under strongly oxidizing conditions (H2-SCR) in the low-temperature range of 100-200 °C has been studied over Pt supported on a series of metal oxides (e.g., La2O3, MgO, Y2O3, ...
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Article
Mechanistic aspects of the H2-SCR of NO on a Novel Pt/MgO-CeO2 catalyst
(2007)Steady State Isotopic Transient Kinetic Analysis (SSITKA) coupled with Temperature-Programmed Surface Reaction (TPSR) experiments, using on line Mass Spectroscopy (MS) and in situ DRIFTS have been performed to study essential ...
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Article
Mechanistic aspects of the water-gas shift reaction on alumina-supported noble metal catalysts: In situ DRIFTS and SSITKA-mass spectrometry studies
(2007)Steady-state isotopic transient kinetic analysis (SSITKA) experiments coupled with mass spectrometry were performed for the first time to study essential mechanistic aspects of the water-gas shift (WGS) reaction over ...
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Conference Object
Modelling inhibition in metabolic pathways through abduction and induction
(2004)In this paper, we study how a logical form of scientific modelling that integrates together abduction and induction can be used to understand the functional class of unknown enzymes or inhibitors. We show how we can model, ...
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Article
Near-monodisperse, catalytically active, imidazole-containing homooligomers: Synthesis by group transfer polymerization and solution characterization
(1999)Oligomers covering degrees of polymerization up to 23 of 2-(1-imidazolyl)-ethyl methacrylate (ImEMA) were synthesized by group transfer polymerization (GTP) in propylene carbonate and tetrahydrofuran (THF). While GTP ...
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Article
A new class of ferromagnetically-coupled mixed valence vanadium(IV/V) polyoxometalates
(2003)Reaction of [VVIOCl2(thf)2] with a bidentate nitrogen-donor ligand (L: phen = 1,10-phenanthroline, 5-mephen = 5-methyl-1,10-phenanthroline, bipy = 2,2′-bipyridine, 5,5′-me2bipy = 5,5′-dimethyl-2,2′-bipy) in methyl alcohol, ...
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Article
New regiospecific isothiazole C-C coupling chemistry
(2006)Regioselective palladium catalysed coupling reactions are achieved in good to high yields, starting from either 3,5-dichloro- or 3,5-dibromoisothiazole-4-carbonitriles 1 and 2, providing 3-halo-5-(hetero/aryl, alkenyl and ...
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Article
Optimal mesh design for the finite element approximation of reaction-diffusion problems
(2002)We consider the numerical approximation of singularly perturbed problems, and in particular reactiondiffusion problems, by the h version of the finite element method. We present guidelines on how to design non-uniform ...
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Article
Preadsorbed water-promoted mechanism of the water-gas shift reaction
(2008)In this work, a detailed first principle study of the mechanism of the heterogeneous catalytic water-gas shift (WGS) reaction on a rhodium cluster is presented. A large number of possible reaction mechanisms relevant to ...
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Article
The production and decay kinetics of CIOO in water and freon-11: A time-resolved resonance Raman study
(2001)The production and decay kinetics of ClOO in water and freon-11 were studied using time-resolved resonance Raman (TRRR) spectroscopy. The formation of ClOO following OClO photoexcitation at 390 nm was investigated using ...
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Article
Regiospecific Suzuki coupling of 3,5-dichloroisothiazole-4-carbonitrile
(2003)3,5-Dichloroisothiazole-4-carbonitrile 1 reacts with aryl- and methylboronic acids to give in high yields the 3-chloro-5-(aryl and methyl)-isothiazole-4-carbonitrile 2 regiospecifically. The reaction was optimized with ...