| Welcome
General info
People
Projects
Publications
Our Hardware
Our Software
Information for students
Vacancies
Links
|
|
Publications in 2001
-
Theoretical study of nitrile hydrolysis reaction by Zn(II) ion
exchanged zeolites. L.A.M.M. Barbosa, and R.A. van Santen,
J. Molec. Catal. A 166, 101-122 (2001)
-
A Periodical DFT study of the alkylation reaction of toluene by
methanol catalyzed by acidic mordenite. A.M. Vos, X. Rozanska,
R.A. Schoonheydt, R.A. van Santen, F.Hutschka, and J. Hafner,
J. Am. Chem. Soc. 123, 2799-2809 (2001)
-
Systematic Parameterization of MEAM Potentials for Rh, Pd, Ir,
and Pt based on DFT Calculations, With Applications to Surface Properties.
P. van Beurden and G.J. Kramer, Phys.
Rev. B 63, 165106,1-165106,13 (2001)
-
Ab-Initio kinetics of heterogeneous catalysis: NO+N+O/Rh(111).
A.P.J. Jansen, C.G.M. Hermse, F. Frechard, and J.J. Lukkien, in: "Computational
Science - ICCS 2001, Part I", V.N. Alexandrov, J.J. Dongarra,
B.A. Juliano, R.S. Renner, and C.J.K. Tan (eds.), Springer, Berlin,
2001, pp.531-540.
-
A DFT study of methanol adsorption in 8T rings of chabazite.
V.V. Mihaleva, R.A. van Santen, and A.P.J. Jansen, J. Phys. Chem.
B. 105(29), 6874-6879 (2001)
-
Stability of Zn(II) cations in chabazite studied by periodical
Density Functional Theory. L.A.M.M. Barbosa, R.A. van Santen,
and J. Hafner, J. Am. Chem. Soc. 123, 4530-4540.
-
A DFT Study of the Cracking Reaction of Thiophene Activated by
Zeotype Catalysts. X. Rozanska, R.A. van Santen, and F. Hutschka,
J. Catal. 200, 79-90 (2001)
-
From DFT Calculations to Dynamic Monte Carlo Simulations. The
Reactivity of CHx on Ru(0001) Surface. I.M. Ciobica,
F. Frechard, A.P.J. Jansen, R.A. van Santen, in "Studies in
Surface Science and Catalysis, Vol. 133", G.F. Froment and
K.C. Waugh (eds.), Elsevier, Amsterdam, 2001, pp. 221-228.
-
Adsorption and diffusion of alkanes and their mixtures in silicalite
studied with positron emission profiling. A.O. Koriabkina, D.
Schuring, A.M. de Jong, J. van Grondelle, and R.A. van Santen, In:
"Studies in Surface Science and Catalysis, Vol. 135",
A. Galarneau, F. Di Renzo, F. Fajula, and J. Vedrine (eds.), Elsevier,
Amsterdam, 2001.
-
A DFT study of isomerization reactions of aromatics catalyzed
by acidic zeolites. X. Rozanska, R.A. van Santen, F. Hutschka,
and J. Hafner, in: "Studies in Surface Science and Catalysis,
Vol. 135", A. Galarneau, F. Di Renzo, F. Fajula, and J. Vedrine
(eds.), Elsevier, Amsterdam, 2001.
-
A DFT study of the cracking reaction of thiophene activated by
zeotype catalysts: Role of the basic Lewis site. X. Rozanska,
R.A. van Santen, and F. Hutschka, In: "Studies in Surface
Science and Catalysis, Vol. 135", A. Galarneau, F. Di Renzo,
F. Fajula, and J. Vedrine (eds.), Elsevier, Amsterdam, 2001.
-
Periodic structure calculations of the zeolite catalyzed methylation
of toluene with methanol. A.M. Vos, X. Rozanska, R.A. Schoonheydt,
R.A. van Santen, F. Hutschka, and J. Juergen, In: "Studies
in Surface Science and Catalysis, Vol. 135", A. Galarneau,
F. Di Renzo, F. Fajula, and J. Vedrine (eds.), Elsevier, Amsterdam,
2001.
-
Theory of zeolite catalysis. R.A. van Santen and X. Rozanska,
in: "Advances in Chemical Engineering, Vol. 28",
J. Wei, J.H. Seinfeld, M.M. Denn, G. Stephanopoulos, A. Chakraborty,
J. Ying, and N. Peppas (eds.), Academic Press, New York, 2001, 399-436.
-
A periodical DFT study of the intra isomerization reactions of
toluene and xylenes catalyzed by acidic mordenite. X. Rozanska,
R.A. van Santen, F. Hutschka, and J. Hafner,
J. Am. Chem. Soc. 123, 7655-7667 (2001)
-
A DFT Study of Isomerization and Transalkylation Reactions of
Aromatic Species Catalysed by Acidic Zeolites. X. Rozanska, X.
Saintigny, R.A. van Santen and F. Hutschka,
J. Catal. 202(1), 145-155 (2001)
-
Adsorption and diffusion of n-hexane/2-methylpentane mixtures
in zeolite Silicalite: Experiments and modeling. D. Schuring,
A.O. Koriabkina, A.M. de Jong, B. Smit and R.A. van Santen,
J. Phys. Chem. B 105(32), 7690-7698 (2001)
-
Energy dissipation and scattering angle distribution analysis
of the classical trajectory calculations of methane scattering from
a Ni(111) surface. R. Milot, A.W. Kleyn, and A.P.J. Jansen,
J. Chem. Phys. 115, 3888-3894 (2001) [arXiv
preprint]
-
Ab initio molecular dynamics simulation of liquid water and
water-vapour interface. P. Vassilev, C. Hartnig, M.T.M. Koper,
F. Frechard, and R.A. van Santen,
J. Chem. Phys. 115, 9815-9820 (2001)
-
Theoretical Study of Reactions Catalyzed by Acidic Zeolite.
X. Rozanska, R.A. van Santen, and F. Hutschka, in
"Theoretical Aspects of Heterogeneous Catalysis",
M.A.C. Nascimento et al. (eds.), Kluwer Academic Publishing,
1 (2001)
-
Theoretical study of molecular hydrogen adsorption and
dissociation on different Zn(II) active sites of zeolites. L.A.M.M. Barbosa, G.M. Zhidomirov, and R.A. van Santen,
Catal. Lett. 77, 55-62 (2001)
|
