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Publications in 1995
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Methane activation and dehydrogenation on nickel and cobolt: a
computational study. H. Burghgraef, A.P.J. Jansen and R.A. van
Santen, Surf. Sci. 324, 345-356 (1995)
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Ab Initio embedded cluster study of the adsorption of NH3
and NH4+ in chabazite. E.H.Teunissen, A.P.J.
Jansen and A. van Santen, J. Phys. Chem. 99, 1873- 1879
(1995)
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Large basis sets and geometry optimizations in embedded cluster
calculations. E.H. Teunissen and A.P.J. Jansen, Int. J. of
Quant. Chem. 54, 73-81 (1995)
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Monte Carlo simulations of chemical reactions on a surface with
time-dependent reaction-rate constants. A.P.J. Jansen, Comp.
Phys. Comm. 86, 1-12 (1995)
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An ab-initio study of D/H exchange between CD4 and
the H-forms of zeolites FAU and MFI. G.J. Kramer and R.A. van
Santen, J. Am. Chem. Soc. 117(6), 1766-1776 (1995)
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Reactivity of zeolitic brønsted acidic sites. R.A.
van Santen and G.J. Kramer, Chem. Rev. 95(3),
637-660 (1995)
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Density functional theory calculations of the activation of methanol
by a Bronsted zeolitic proton. S.R. Blaszkowski and R.A. van Santen,
J. Phys. Chem. 99, 11728 (1995)
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Structure-stability relations for all-silica structures. K.
de Boer, A.P.J. Jansen and R.A. van Santen, Phys. Rev. B 52,
12579-12590 (1995)
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MCTDH study of CH4 dissociation on Ni(111). A.P.J.
Jansen and H. Burghgraef, Surf. Sci. 344, 149-158 (1995)
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Electronic structure calculations and dynamics of CC coupling
on nickel and cobalt. H. Burghgraef, A.P.J. Jansen and R.A. van
Santen, J. Chem. Phys. 103, 6562-6570 (1995)
- A Monte Carlo study of temperature-programmed desorption with lateral
attractive interactions. A.P.J. Jansen, Phys. Rev. B 52,
5400 (1995)
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