Zobrazeno 1 - 7
of 7
pro vyhledávání: '"A. G. Pelmenschikov"'
Publikováno v:
Il Nuovo Cimento D. 19:1749-1758
We re-examine two hypothetical mechanisms proposed in the literature for the coordination of H2O on the isolated silica OH group by DFT calculations of related molecular models. The computed energies suggest that H2O stabilizes on the isolated OH gro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4263cf9d1b3eb996ff89e0998479d4f0
https://doi.org/10.1007/bf03185371
https://doi.org/10.1007/bf03185371
Autor:
E. A. Paukshtis, A. G. Pelmenschikov, Gabriele Morosi, Silvia Bordiga, Aldo Gamba, A. Zecchina
Publikováno v:
The Journal of Physical Chemistry. 97:11979-11986
Combined IR and ab-initio studies suggest the presence of two chemisorbed species of methanol on ZSM5-like silicalite, namely, free and hydrogen-bonded SiOCH[sub 3] groups, which are in thermodynamic equilibrium. Upon decreasing the temperature, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7439f23a328f3687231d088ead62f81
https://doi.org/10.1021/j100148a023
https://doi.org/10.1021/j100148a023
Publikováno v:
Journal of Molecular Catalysis. 80:243-251
A model of the super active Fe-containing catalytic centers detected in the thermally activated H-FeZSM-5 zeolites [1] is proposed. With the help of the NDDO/MC quantum chemical calculations the extraordinary catalytic properties of these centers in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43890a32bed802d0e151e0114e9758c6
https://doi.org/10.1016/0304-5102(93)85081-4
https://doi.org/10.1016/0304-5102(93)85081-4
Publikováno v:
The Journal of Physical Chemistry. 96:7051-7055
The reason for and the peculiarities of dealumination of aluminum-rich zeolites are explained on the basis of ab initio SCF MO calculations of the energies of local chemical interactions in the zeolite lattice. As distinct from Dempsey-Mikovsky-marsh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::709de1ad53399dc0315546981fae3cc7
https://doi.org/10.1021/j100196a039
https://doi.org/10.1021/j100196a039
Publikováno v:
The Journal of Physical Chemistry. 96:2241-2246
Quantum chemical molecular models are used to interpret the IR spectra of methoxy species formed in methanol adsorption on silica and zeolites. The calculations are carried out by the ab initio SCF MO method with 3-21G basis set, using a scaling proc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa160400b756f93536d1c829e0ec83b6
https://doi.org/10.1021/j100184a040
https://doi.org/10.1021/j100184a040
Publikováno v:
The Journal of Physical Chemistry. 95:10037-10041
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe7487de90b9afb13ceae661626cb9f5
https://doi.org/10.1021/j100177a078
https://doi.org/10.1021/j100177a078
Quantum-chemical examination of the factors rule in terms of simplest cluster calculation approaches
Publikováno v:
Reaction Kinetics and Catalysis Letters. 25:83-86
CNDO/BW examination of the factors rule in terms of the cluster approach has revealed its validity not only for the adsorption energy and the frequency shift of the stretching vibrations in the formation of hydrogen bonds but also for the variations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::121f44c1fb26042d8a351972621d5b84
https://doi.org/10.1007/bf02076545
https://doi.org/10.1007/bf02076545