Sample records for TAMIS MOLECULAIRES (molecular sieves)

Sample records 1 - 2 shown.


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)


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)