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Publications in 1994
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Ab initio approach to the development of interatomic potentials
for the shell model of silica polymorphs. K. de Boer, A.P.J. Jansen
and R.A. van Santen, Chem. Phys. Lett. 223, 46-53 (1994)
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A quantum-chemical study of adsorbed nonclassical carbonium ions
as active intermediates in catalytic transformations of paraffins.
I. Protolytic cracking of ethane on high silica zeolites. V.B.
Kazansky, I.N. Senchenya, M.V. Frash and R.A. van Santen, Cat.
Lett. 27, 345-354 (1994)
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Proton transfer in zeolites: a comparison between cluster and
crystal calculations. E.H. Teunissen, C. Roetti, C. Pisani, A.J.M.
de Man, A.P.J. Jansen, R. Orlando, R.A. van Santen and R. Dovesi,
Modelling Simul. Mater. Sci. Eng. 2, 921-932 (1994)
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Atomic and molecular oxygen as chemical precursors in the oxidation
of ammonia by copper. M. Neurock, R.A. van Santen, W. Biemolt
and A.P.J. Jansen, J. Am. Chem. Soc. 116, 6860-6872
(1994)
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Adsorption energies of NH3 and NH4+
in zeolites corrected for the long-range electrostatic potential of
the crystal. E.H. Teunissen, A.P.J. Jansen, R.A. van Santen, R.
Orlando and R. Dovesi, J. Chem. Phys. 101(7),
5865-5874 (1994)
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Potential energy surfaces for Rh-CO from DFT calculations.
W. Biemolt and A.P.J. Jansen, J. Comp. Chem. 15(10),
1053-1063 (1994)
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Density Functional Theory Calculations of the Transition States
for Hydrogen Exchange and Dehydrogenation of Methane by a Bronsted
Zeolitic Proton. S.R. Blaszkowski, A.P.J. Jansen, M.A.C. Nascimento
and R.A. van Santen, J. Phys. Chem. 98, 12938-12944
(1994)
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Electronic structure calculations and dynamics of methane activation
on nickel and cobalt. H. Burghgraef, A.P.J. Jansen and R.A. van
Santen, J. Chem. Phys. 101, 11012-11020 (1994)
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Atomistic modelling of zeolitic materials. R.A. van Santen
and A.J.M. de Man, in: "Molecular Modelling", M.A.C.
Nascimento (Ed.), World Scientific, p. 1-43 (1994)
-
A quantum-chemical study of adsorbed nonclassical carbonium ions
as active intermediates in catalytic transformations of paraffins.
II. Protolytic dehydrogenation and hydrogen - deuterium hetero-isotope
exchange of paraffins on high silica zeolites. V.B. Kazansky,
M.V. Frach and R.A. van Santen, Cat. Lett. 28 211-222
(1994)
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Molecular dynamics simulations of adsorption and diffusion of
Xe on bare and Xe covered Pt(111). F. de Jong, A.P.J. Jansen,
Surf. Sci. 317, 1-7 (1994)
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Interatomic potentials for zeolites. Derivation of an ab-initio
shell model potential. K. de Boer, A.P.J. Jansen, R.A. van Santen,
in "Zeolites and related microporous materials: State of art 1994,
Studies in surface science and catalysis" 84 (Part
C), 2083-2087 (1994)
- Response to "Comment on A multi-configuration time-dependent Hartree
approximation based on natural single-particle states", A.P.J.
Jansen, J. Chem. Phys. 101, 2654 (1994)
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