Zobrazeno 1 - 10
of 47
pro vyhledávání: '"F. Rittner"'
Publikováno v:
The Journal of Chemical Physics. 115:2237-2251
We present a general formalism for polarizable electrostatics based on fluctuating bond-charge increments and polarizable dipoles and its application to a five-site model for water. The parametrization is based largely on quantum-chemical calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72a5faebc9a145a80470976b82e98b1c
https://doi.org/10.1063/1.1376165
https://doi.org/10.1063/1.1376165
Publikováno v:
Langmuir. 15:1456-1462
Grand canonical and canonical ensemble Monte Carlo computer simulations of the adsorption of N2 on the (110) face of rutile at 77 K are reported. A novel ab initio adsorbate−adsorbent interaction potential is employed in conjunction with the X1 nit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac7803b542ca078a0a17cfada59e02e0
https://doi.org/10.1021/la9812018
https://doi.org/10.1021/la9812018
Publikováno v:
Langmuir. 15:1449-1455
A full five-dimensional potential energy surface for the interaction of nitrogen molecules with the (110) surface plane of TiO2 (rutile) is generated. In a first step, ab initio SCF cluster calculations are performed for various adsorption geometries
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c6aa9fc637243d493075d6d15112d54
https://doi.org/10.1021/la981142y
https://doi.org/10.1021/la981142y
Publikováno v:
Microporous and Mesoporous Materials. 24:127-131
Evidence for the presence of stable zinc polycations in a zeolitic matrix was obtained using NMR spectroscopy. Zinc-exchanged zeolite Y prepared via chemical vapor deposition exhibits spatial regions which contain zinc cations in at least two differe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5ecd97fc61526498fff3ee88e380aaf
https://doi.org/10.1016/s1387-1811(98)00154-1
https://doi.org/10.1016/s1387-1811(98)00154-1
Publikováno v:
The Journal of Physical Chemistry B. 102:7176-7182
Zinc metal vapor was deposited in the pores of zeolite HY and reacted with the protons to yield Zn2+ ions at extraframework positions. Samples with various concentrations of surplus nonoxidized zin...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf7ff9eab5fa6c2cd1cfdc3869085fa1
https://doi.org/10.1021/jp9810623
https://doi.org/10.1021/jp9810623
Publikováno v:
Physical Review B. 57:4160-4171
Results of quantum-chemical ab initio cluster calculations for the end-on and side-on adsorption of ${\mathrm{N}}_{2}$ on the coordinately unsaturated Ti atoms of the (110) surface plane of ${\mathrm{TiO}}_{2}$ (rutile) are reported. A large number o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5aa8f5a2c14164cea1645a9d3fee4e8d
https://doi.org/10.1103/physrevb.57.4160
https://doi.org/10.1103/physrevb.57.4160
Publikováno v:
Applied Spectroscopy. 50:1389-1394
The widths of the 129Xe nuclear magnetic resonance (NMR) lines of xenon in zinc- and cadmium-exchanged zeolites NaY and HY were measured at ambient temperature as a function of the xenon gas equilibrium pressure. It is demonstrated that the observed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eeb3215f3b1e6427af465d124a39b4dd
https://doi.org/10.1366/0003702963904818
https://doi.org/10.1366/0003702963904818
Publikováno v:
Chemical Physics Letters. 243:140-143
129 Xe NMR spectra of xenon in zinc-exchanged zeolites have been calculated assuming a macroscopic inhomogeneity resulting from a distribution of adsorption site concentrations. The experimentally observed characteristics of the lines such as line wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1f7f2b652f61aed0309257da5dc9528
https://doi.org/10.1016/0009-2614(95)00822-l
https://doi.org/10.1016/0009-2614(95)00822-l