Zobrazeno 1 - 10
of 114
pro vyhledávání: '"M. Allavena"'
Publikováno v:
The Journal of Chemical Physics. 115:6827-6833
Careful calculations are performed to obtain the radial density–density response function for the He and the Be series. This is also done along the adiabatic connection of the density functional theory (as the system evolves from the real, physical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d132af6870b547a43accbc66054d65c4
https://doi.org/10.1063/1.1405011
https://doi.org/10.1063/1.1405011
Publikováno v:
Journal of Molecular Structure. 484:145-159
A molecular mechanics method using interaction potentials fitted on “Symmetry Adapted Perturbation Theory” calculations is applied to the determination of some structural and vibrational properties of interacting CO and CO 2 species, either in ga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c5bd87a79d37a051b66d9ba33680e33
https://doi.org/10.1016/s0022-2860(98)00911-9
https://doi.org/10.1016/s0022-2860(98)00911-9
Publikováno v:
The Journal of Physical Chemistry A. 103:2766-2774
Three different model clusters simulating the acid site in zeolites are employed to explore the stability of the hydrogen bonded adsorption complex and silyl−ether addition compounds on adsorption of the carbonyls formaldehyde, acetaldehyde, and ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c38a4a2cc0d1fc2a7b5dcb29984ddb95
https://doi.org/10.1021/jp983048w
https://doi.org/10.1021/jp983048w
Publikováno v:
Journal of Molecular Structure. 450:69-78
The structure of the CO:H 2 O complex and its isomers have been determined by using the molecular mechanics procedure. The parameters used in atomic pair potentials construction are derived by fitting on ab initio perturbation calculations of atomic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0247a1ba23b7be4f6b9746c9e30f314
https://doi.org/10.1016/s0022-2860(98)00414-1
https://doi.org/10.1016/s0022-2860(98)00414-1
Publikováno v:
Chemical Physics Letters. 288:538-544
Catalytic activity changes resulting from Si>Al substitution modelled by corresponding ab initio cluster calculations have been compared with analogous perturbational values obtained from an atomic multipole expansion. Preliminary results indicate th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09a1fb8693d7890d735ff01f7e763e21
https://doi.org/10.1016/s0009-2614(98)00330-3
https://doi.org/10.1016/s0009-2614(98)00330-3
Publikováno v:
The Journal of Chemical Physics. 105:10092-10098
In a previous work, experimental evidence for different conformations of the weakly bonded CO:CO2 complex has been given in argon matrices, from the analysis of FTIR absorption spectra. A spontaneous interconversion occurs between a high frequency fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::891e12a5522f02506cc3d9845a5fa0df
https://doi.org/10.1063/1.472838
https://doi.org/10.1063/1.472838
Publikováno v:
Chemical Physics Letters. 262:321-328
The principal components and orientation of the principal axes of the 13C chemical shielding. 14N electric field gradient and CN dipolar tensors of the nitrile group of the 1 : 1 stoichiometric acetonitrile-H-ZSM-5 adsorption complex have been determ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5fc8f03e23729969ecb74b21a464e91
https://doi.org/10.1016/0009-2614(96)01086-x
https://doi.org/10.1016/0009-2614(96)01086-x
Autor:
M. Allavena, David White, J. Sepa, and R. J. Gorte, E. M. Evleth, E. Kassab, Chi-Wan Lee, and H. Jessri
Publikováno v:
The Journal of Physical Chemistry. 100:18515-18523
The principal components of the carbonyl carbon chemical shift tensor of the hydrogen-bonded 1:1 stoichiometric acetone−H−ZSM-5 adsorption complex have been determined from an analysis of 13C NMR spectra of static and magic angle sample spinning
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fedd065a70467772eb24e31c17fc48b5
https://doi.org/10.1021/jp961817a
https://doi.org/10.1021/jp961817a
Publikováno v:
The Journal of Physical Chemistry. 98:13189-13194
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1458506739e7b8fabdd88265908cd980
https://doi.org/10.1021/j100101a017
https://doi.org/10.1021/j100101a017
Publikováno v:
Journal of Molecular Structure. 325:85-93
A survey of recent results on proton transfer in zeolites obtained by ab initio calculations is given. The dependence of the results on the methodological procedures used are discussed, in particular the role of the cluster model which mimics the zeo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64bac81389e739454d9992973c381e4c
https://doi.org/10.1016/0022-2860(94)80022-7
https://doi.org/10.1016/0022-2860(94)80022-7