Sample records for ZEOLITES (zeolites)

Sample records 1 - 9 shown.



Cet ouvrage présente les travaux du groupe d'experts réunis par l'INSERM pour répondre aux questions posées par l'Institut national de recherche et de sécurité (INRS) concernant les liens éventuels entre susceptibilités génétiques et expositions professionnelles. Il s'appuie sur les données scientifiques ...

Institut National de la Sante et de la Recherche Medicale (French)


Sources and hazards associated with the substances on the ...

de E Eriksson - 2010 - Autres articlespurposes (in the USA, NTP, 2005) but has been replaced by non-fibrous zeolites, Table 1. Naphthalene is also a natural substance present in coal and oil, ...

IRevues (France)


QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Sherwood, P; de Vries, AH; Guest, MF; Schreckenbach, G; Catlow, CRA; French, SA; Sokol, AA; Bromley, ST; Thiel, W; Turner, AJ

We describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems. A number of QM/MM approaches were implemented within the computational chemistry scripting syste...

DRIVER (French)


QM/MM modelling of the TS-1 catalyst using HPCx

To, J; Sherwood, P; Sokol, AA; Bush, IJ; Catlow, CRA; van Dam, HJJ; French, SA; Guest, MF

We report a series of computations on the active site in Ti-substituted zeolites, specifically TS-1. Hybrid QM/MM methods based on density functional calculations using the BB1K functional and a valence force field are used to study the processes of hydrolysis of Ti-O-Si linkages and inversion of th...

DRIVER (French)


Hybrid QM/MM investigations into the structure and properties of oxygen-donating species in TS-1

To, J; Sokol, AA; French, SA; Catlow, CRA

The active oxidizing species in the H2O2/TS-1 catalytic system is investigated using a hybrid quantum mechanical/molecular mechanical approach. In this computational technique, the site of interest is described with the density functional theory using the 1313 1 K exchange and correlation functional...

DRIVER (French)


Hole localization in [AlO4](0) defects in silica materials

To, J; Sokol, AA; French, SA; Kaltsoyannis, N; Catlow, CRA

First-principles calculations based on cluster models have been performed to investigate the ground state and the optically excited states of the [AlO4](0) hole in alpha-quartz and in the siliceous zeolite ZSM-5. The structure and spectroscopic properties of this defect have been studied using the r...

DRIVER (French)


Formation of heteroatom active sites in zeolites by hydrolysis and inversion

To, J; Sokol, AA; French, SA; Catlow, CRA; Sherwood, P; van Dam, HJJ

DRIVER (French)


Effect of As, Cr, Cd, Ni and Zn on Cu removal using alumina and ...

de M Cai - 2007 - Autres articlesA number of sorbents including zeolites, mulch, ..... stormwater using zeolites, Science of the Total Environment, 334-335, 161-166. Ricordel, S., Taha, S., ...

IRevues (France)


Avalanches de débris sur le flanc occidental du volcan-bouclier ...

This unit is characterized by a deep hydrothermal alteration with a lot of zeolites, chlorite, clays, calcite and oxides. The upper breccia units, ...

IRevues (France)