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Publications in 1998

• Ten-dimensional wave packet simulations of methane scattering. R. Milot and A.P.J. Jansen, J. Chem. Phys 109(5), 1966-1975 (1998)

• Cracking of hydrocarbons on zeolite catalysts: Density functional and Hartree-Fock calculations on the mechanism of the beta-scission reaction. M.V. Frash, V.B. Kazansky, A.M. Rigby and R.A. van Santen, J. Phys. Chem. A 102(12), 2232-2238 (1998)

• The molecular basis of zeolite catalysis: a review of theoretical simulations. S.P. Bates and R.A. van Santen, Adv. Catal. 42, 1-114 (1998)

• Monte Carlo simulations of a surface reaction model showing spatio-temporal pattern formations and oscillations. R.J. Gelten, A.P.J. Jansen, R.A. van Santen, J.J. Lukkien, J.P.L. Segers and P.A.J. Hilbers, J. Chem. Phys. 108(14), 5921-5934 (1998)

• Chain length effects of linear alkanes in zeolite ferrierite. 1. Sorption and ₁₃C NMR experiments. W.J.M. van Well, X. Cottin, J.W. de Haan, B. Smit, G. Nivarthy, J.A. Lercher, J.H.C. van Hooff and R.A. van Santen, J. Phys. Chem. B 102(20), 3945-3951 (1998)

• Chain length effects of linear alkanes in zeolite ferrierite. 2. Molecular simulations. W.J.M. van Well, X. Cottin, B. Smit, J.H.C. van Hooff and R.A. van Santen, J. Phys. Chem. B 102(20), 3952-3958 (1998)

• Effect of chain length on the adsorption behavior of n-alkanes in ferrierite. W.J.M. van Well, X. Cottin, J.W. de Haan, R.A. van Santen and B. Smit, Angew. Chem. Int. Ed. 37(8), 1081-1083 (1998)

• Imaging of hydrocarbon reactions in zeolite packed-bed reactors using positron emission profiling. B.G. Anderson, N.J. Noordhoek, D. Schuring, F.J.M.M. de Gauw, A.M. de Jong, M.J.A. de Voigt and R.A. van Santen, Catal. Lett. 56, 137-144 (1998)

• Theoretical study of the adsorption of the atomic oxygen on the Cu (110) surface. F. Frechard and R.A. van Santen, Surf. Sci. 407, 200-211 (1998)

• Monte Carlo simulations of a simple model for the electrocatalytic CO oxidation on platinum. M.T.M. Koper, A.P.J. Jansen, R.A. van Santen, J.J. Lukkien and P.A.J. Hilbers, J. Chem. Phys. 109, 6051-6062 (1998)

• Efficient Monte Carlo methods for the simulation of catalytic surface reactions. J.J. Lukkien, J.P.L. Segers, P.A.J. Hilbers, R.J. Gelten and A.P.J. Jansen, Phys. Rev. B 58, 2598-2610 (1998)

• Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models. Ph. Sinclair, A. de Vries, P. Sherwood, C.R.A. Catlow and R.A. van Santen, J. Chem. Soc., Far. Trans. 94, 3401-3408 (1998)

• Vibrational dynamics in solid alpha-oxygen: Experimental assessment of spin-phonon couplings. A. de Bernabé, G.J. Cuello, F.J. Bermejo, F.R. Trouw and A.P.J. Jansen, Phys. Rev. B 58(21), 14442-14451 (1998)

• Dynamic Monte Carlo simulations of oscillatory reactions. R.J. Gelten, A.P.J. Jansen, R.A. van Santen, J.J. Lukkien, J.P.L. Segers and P.A.J. Hilbers, Israel J. Chem. 38, 415-428 (1998)

These pages are maintained by Bouke Bunnik (B.S.Bunnik@tue.nl). Comments and suggestions are welcome.