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Publications in 2000
-
Bond Breaking in Vibrationally Excited Methane on Transition Metal
Catalysts. R. Milot and A.P.J. Jansen, Phys.
Rev. B. 61,
15657 (2000) [arXiv
preprint]
-
Energy distribution analysis of the wave packet simulations of
CH4 and CD4 scattering. R. Milot and A.P.J.
Jansen, Surf.
Sci. 452,
179 (2000) [arXiv
preprint]
-
Concentration and Chainlength Dependence of the Diffusivity of
Alkanes in Zeolites Studied with MD Simulations. D. Schuring,
A.P.J. Jansen and R.A. van Santen, J.
Phys. Chem. B 104,
941-948 (2000)
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A DFT study of Transition States for C-H activation on the Ru(0001)
surface. I.M. Ciobica, F. Frechard, R.A. van Santen, A.W. Kleyn,
and J. Hafner, J. Phys. Chem. B 104, 3364-3369 (2000)
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Study of the hydrolysis of acetonitrile using different Brønsted
acid models: Zeolite-type and HCl(H2O)x clusters. L.A.M.M.
Barbosa and R.A. van Santen, J. Catal. 191, 200-217
(2000)
-
A Systematic Study of the ancillary effect of different molecules
on the acetonitrile hydrolysis. L.A.M.M. Barbosa and R.A. van
Santen, J. Molec. Struct. (THEOCHEM) 497, 173-188(2000)
-
Optimal structure of bimetallic catalysts for the A+B2
reaction. C.G.M. Hermse and A.P.J. Jansen, Surf.
Sci. 461, 168-176
(2000)
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Perspective on "Self-Consistent Molecular Hartree-Fock-Slater
Calculations" by E.J. Baerends, D.E. Ellis, and P. Ros [Chem. Phys.
2, 41 (1973)]. A.P.J. Jansen and R.A. van Santen, Theor. Chem.
Acc. 103, 313-314 (2000)
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Theoretical study of methane adsorption on Zn(II) zeolites.
L.A.M.M. Barbosa, G.M. Zhidomirov, and R.A. van Santen, Phys. Chem.
Chem. Phys. 17, 3909-3918 (2000)
Monte-Carlo simulaties van NO op Rh(111). C.G.M. Hermse,
Chemisch Weekblad 96(23), 15-15 (2000)
Numerical simulations applied to catalysis on metal surfaces.
R.A. van Santen, F. Frechard, I.M. Ciobica, and A.P.J. Jansen, Gas-
Surface News, 2-7 (2000)
DFT Study of Oxygen-Bridged Zn2+ Ion Pairs in Zn/ZSM-5
Zeolites. A.L. Yakovlev, G.M. Zhidomirov, and R.A. van Santen,
Catal. Lett. 70, 175-181 (2000)
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