Concept

Molécularité

Publications associées (39)

Size-Controlled Pd Nanoparticles in 2-Butyne-1,4-diol Hydrogenation: Support Effect and Kinetics Study

Lioubov Kiwi, Fernando Cardenas Lizana, Charline Berguerand

Structured catalyst has been developed for C–C triple bond three-phase hydrogenation. The sintered metal fiber (SMF) coated by different oxides served as support for monodispersed Pd nanoparticles (6.4 ± 0.5 nm). The effect of acid–base properties and redu ...

Amer Chemical Soc2014

Effects of High Angular Momentum on the Unimolecular Dissociation of CD2CD2OH: Theory and Comparisons with Experiment

Michele Ceriotti

This paper explores the dynamics of a highly rotationally and vibrationally excited radical, CD2CD2OH. The radical is produced from the 193 nm photodissociation of 2-bromoethanol-d(4), so it is imparted with high angular momentum and high vibrational energ ...

American Chemical Society2013

Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy

Rainer Beck, Li Chen, Régis Bisson, Hirokazu Ueta

We report the design and characterization of a new molecular-beam/surface-science apparatus for quantum state-resolved studies of gas/surface reaction dynamics combining optical state-specific reactant preparation in a molecular beam by rapid adiabatic pas ...

American Institute of Physics2013

Molecular Networks Based on Dative Boron-Nitrogen Bonds

Rosario Scopelliti, Kay Severin, Antonia Neels, Olha Sereda, Erin Sheepwash, Vincent Krampl

The BN connection: Crystalline and soft molecular networks can be constructed using dative BN bonds (see picture). The networks are obtained in a one-step, three-component reaction involving a triboronic acid, a catechol, and a bipyridyl linker. ...

2011

Reactivity of a rhenium hydroxo-carbonyl complex toward carbon disulfide: insights from theory

Pablo Campomanes Ramos

The reaction mechanism on the formation of the hydrosulfido complex [Re(SH)(CO)(3)(bipy)] via the reaction of [Re(OH)(CO)(3)(bipy)] with carbon disulfide was theoretically investigated at the B3LYP/6-31+G(d, p) (LANL2DZ+f for Re) level of theory taking int ...

2010

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

Lioubov Kiwi, Bryan Bromley

The characterization of Fe/ZSM5 zeolite materials, the nature of Fe-sites active in N2O direct decomposition, as well as the rate limiting step are still a matter of debate. The mechanism of N2O decomposition on the binuclear oxo-hydroxo bridged extraframe ...

Royal Society of Chemistry2010

Nitrous Oxide Abatement over Fe-Zeolite

Bryan Bromley

The use of zeolites for catalytic reactions is a field in continuous development. Since it was demonstrated that metal-zeolites are efficient catalysts for NOx abatement, decomposition of nitrous oxide (N2O) over Fe-containing zeolites has attracted great ...

EPFL2010

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

Sandwich mixer–reactor: influence of the diffusion coefficient and flow rate ratios

Hubert Girault, Mélanie Abonnenc

A sandwich mixer consists of mixing two solutions in a channel, one central laminar flow being sandwiched between two outer flow solutions. The present numerical study considers the convection– diffusion of two reacting species A and B, provided respective ...

2009

Enzyme States Allow Identification of Rate-Limiting Steps

Vassily Hatzimanikatis, Ljubisa Miskovic

A precise quantification of the effect of perturbations in a metabolic network depends on explicit knowledge of the kinetic properties of the enzymes of the individual reactions. However, a comprehensive knowledge of enzymes kinetics in a metabolic network ...

2008

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