Journal of Molecular Catalysis A-Chemical

Journal of Molecular Catalysis A-Chemical, Vol.166, No.1 Entire volume, number list

ISSN: 1381-1169 (Print)

In this Issue (17 articles)

1 - 2	Special issue - Advanced simulation of materials and catalysts - Preface Witko M, Knops-Gerrits PP, Millini R, Goddard WA
3 - 13	Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes Knops-Gerrits PP, Jacobs PA, Fukuoka A, Ichikawa M, Faglioni F, Goddard WA
15 - 21	Kinetic Monte Carlo simulation of oxygen exchange of SnO2 surface Pulkkinen U, Rantala TT, Rantala TS, Lantto V
23 - 30	Monte Carlo model of oscillatory CO oxidation having regard to the change of catalytic properties due to the adsorbate-induced Pt(100) structural transformation Latkin EI, Elokhin VI, Gorodetskii VV
31 - 38	The role of tungsten in formation of active sites for no SCR on the V-W-O catalyst surface - quantum chemical modeling (DFT) Broclawik E, Gora A, Najbar M
39 - 45	A study on energy and time description of the catalytic act with the selective energy transfer and impulse oscillation models Larsson R, Borowiak MA
47 - 52	The quantum structure of carbon tori Bovin SA, Chibotaru LF, Ceulemans A
53 - 57	Structure simulation of MCM-41 type materials Kleestorfer K, Vinek H, Jentys A
59 - 72	Electronic structure of vanadyl pyrophosphate: cluster model studies Witko M, Tokarz R, Haber J, Hermann K
73 - 85	Approximation of the Mulliken charges and dipole moments of the oxygen atoms of aluminophosphate sieves Larin AV, Vercauteren DP
87 - 99	Acid and redox properties of co-substituted aluminium phosphates Cora F, Catlow CRA, D'Ercole A
101 - 121	Theoretical study of nitrile hydrolysis reaction on Zn(II) ion exchanged zeolites Barbosa LAMM, van Santen RA
123 - 134	Design of microporous transition metal oxide catalysts and investigation of their synthesis conditions Cora F, Catlow CRA, Lewis DW
135 - 145	Methane partial oxidation in iron zeolites: theory versus experiment Knops-Gerrits PP, Goddard WA
147 - 165	Dynamics of benzene in zeolite KL Hansenne C, Jousse F, Leherte L, Vercauteren DP
167 - 174	Dynamic behaviour of azonia-spiro-alkanes within the MOR and MTW zeolite pore structures Frigerio F, Carluccio L, Parker WO, Millini R
175 - 187	An ab initio study of adsorption related properties of diatomic molecules in zeolites Tielens F, Geerlings P