Publications related to Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5

Probing Mechanism and Transition State of RNA Refolding

Kinetics and the atomic detail of RNA refolding are only poorly understood. It has been proposed that conformations with transient base pairing interaction are populated during RNA refolding, but a detailed description of those states is lacking. By NMR an ...

2010

Passerini Three-Component Reaction of Alcohols under Catalytic Aerobic Oxidative Conditions

Jieping Zhu

Alcs. instead of aldehydes were used in the Passerini three-component reaction under catalytic aerobic conditions. Mixing alcs., isocyanides, and carboxylic acids in toluene in the presence of a catalytic amt. of cupric chloride, NaNO2, and TEMPO afforded, ...

2010

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Albert Renken, Lioubov Kiwi, Rocio Micaela Crespo Quesada, Martin Grasemann

The solvent-free selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) was studied over a Pd/ZnO structured catalyst and compared to its behavior in water-assisted conditions. The catalytic behavior was correlated with the s ...

2009

Kinetic hard-modelling and spectral validation of rank-deficient spectroscopic data

Julien Léo Billeter, Konrad Hungerbühler

In recent years, chemometric methods for the analysis of multivariate kinetic data have considerably progressed. Kinetic hard-modelling is one of these methods that is based on the rate law and used to determine the kinetic parameters (e.g. rate constants) ...

2009

Conversion and shrinkage analysis of acrylated hyperbranched polymer nanocomposites

Yves Leterrier, Valérie Geiser

The photo-curing behavior of composites containing nanosized SiO2 in an acrylated hyperbranched polymer matrix was investigated by means of photo differential scanning calorimetry. The chemical conversion data were analyzed using an autocatalytic model, pa ...

Wiley-Blackwell2009

Atom-Transfer Radical Addition Reactions Catalyzed by RuCp* Complexes: A Mechanistic Study

Kay Severin, Andrzej Sienkiewicz, Katarzyna Pierzchala, Gregor Kiefer, Katrin Anne Thommes

Kinetic and spectroscopic analyses were performed to gain information about the mechanism of atom-transfer radical reactions catalyzed by the complexes [RuCl2Cp*(PPh3)] and [RuClCp*(PPh3)2] (Cp*=pentamethylcyclopentadienyl), in the presence and in the abse ...

2009

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity

Nicola Marzari

We present here a computational study of reactions at a model complex of the SyrB2 enzyme active site. SyrB2, which chlorinates L-threonine in the syringomycin biosynthetic pathway, belongs to a recently discovered class of alpha-ketoglutarate (alpha KG), ...

2009

Strain-relief pattern as guide for the formation of surface-supported bimolecular nanoribbons

Martin Peter Bieri, Marta Canas Ventura

We demonstrate the suitability of the Ag/Pt(111) strain-relief pattern as efficient template for controlling the formation of well defined heteromolecular nanostructures. Two different species of molecular building blocks with complementary end-group funct ...

American Institute of Physics2009

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

The reaction mechanism for nitrous oxide (

{N}_{2}O

) direct decomposition into molecular nitrogen and oxygen was studied on binuclear iron sites in Fe-ZSM-5 zeolite using the density functional theory (DFT). Starting from the hydroxylated bi-iron complex ...

2008

Uncertainties in kinetic hard-modelling of multivariate spectroscopic data

Julien Léo Billeter, Konrad Hungerbühler

Kinetic hard-modelling of multivariate spectroscopic data [1, 2] is a well-established method for the determination of reaction mechanisms and associated rate constants. Kinetic hard-modelling relies on a hard model defined by kinetic rate laws and require ...

2008

Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5

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Probing Mechanism and Transition State of RNA Refolding

Passerini Three-Component Reaction of Alcohols under Catalytic Aerobic Oxidative Conditions

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Kinetic hard-modelling and spectral validation of rank-deficient spectroscopic data

Conversion and shrinkage analysis of acrylated hyperbranched polymer nanocomposites

Atom-Transfer Radical Addition Reactions Catalyzed by RuCp* Complexes: A Mechanistic Study

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity

Strain-relief pattern as guide for the formation of surface-supported bimolecular nanoribbons

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

Uncertainties in kinetic hard-modelling of multivariate spectroscopic data

Atom-Transfer Radical Addition Reactions Catalyzed by RuCp* Complexes: A Mechanistic Study

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity

Conversion and shrinkage analysis of acrylated hyperbranched polymer nanocomposites

Probing Mechanism and Transition State of RNA Refolding

Passerini Three-Component Reaction of Alcohols under Catalytic Aerobic Oxidative Conditions

Kinetic hard-modelling and spectral validation of rank-deficient spectroscopic data

Strain-relief pattern as guide for the formation of surface-supported bimolecular nanoribbons

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Uncertainties in kinetic hard-modelling of multivariate spectroscopic data