CAT 96 International Conference on Theoretical Aspects of Heterogeneous CatalysisILLAS, Francesc; BAGUS, Paul S; RICART, Josep M et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, issn 1381-1169, 472 p.Conference Proceedings

Ethylene adsorption on the Cu(111) surface : DFT cluster studiesMICHALAK, A; WITKO, M; HERMANN, K et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 213-221, issn 1381-1169Conference Paper

Mechanisms of silicon incorporation in aluminophosphate molecular sievesSASTRE, G; LEWIS, D. W; CATLOW, C. R. A et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 349-356, issn 1381-1169Conference Paper

Proton affinity differences in zeolite : A DFT studyCHANDRA, A. K; GOURSOT, A; FAJULA, F et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 45-50, issn 1381-1169Conference Paper

A theoretical study of the Na-TiO₂ (001) rutile interactionJIMENEZ CALZADO, C; OVIEDO, J; SAN MIGUEL, M. A et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 135-142, issn 1381-1169Conference Paper

Comparative studies on the adsorption of small molecules at NaCl and MgO surfacesJUG, K; GEUDTNER, G.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 143-153, issn 1381-1169Conference Paper

Mechanisms of oscillation generation in anodic reactions catalyzed by Ag nanostructuresRAGOISHA, G. A.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 299-306, issn 1381-1169Conference Paper

Monte Carlo simulations of oscillationsJANSEN, A. P. J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 125-134, issn 1381-1169Conference Paper

Role of mixed-valence state in vanadium phosphates catalystsROBERT, V; BORSHCH, S. A; BIGOT, B et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 327-333, issn 1381-1169Conference Paper

Structural characterization of NiO doped with several caesium loadingsFERNANDEZ, R; ESTELLE, J; CESTEROS, Y et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 77-85, issn 1381-1169Conference Paper

Two simple models for computer simulation of self-assembled monolayersGRUNZE, M; PERTSIN, A. J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 113-123, issn 1381-1169Conference Paper

Dissociative adsorption of H₂ on the Pd(111) surfaceDONG, W; KRESSE, G; HAFNER, J et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 69-76, issn 1381-1169Conference Paper

Electric field effects in heterogeneous catalysisPACCHIONI, G; LOMAS, J. R; ILLAS, F et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 263-273, issn 1381-1169Conference Paper

Metal-support interaction : A theoretical approachBLYHOLDER, G.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 11-17, issn 1381-1169Conference Paper

Characterization and activity of hydrotalcite-type catalysts for acetonitrile hydrogenationMEDINA, F; DUTARTRE, R; TICHIT, D et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 201-212, issn 1381-1169Conference Paper

Dynamical simulations of the oxygen adsorption on the Ag(110) surfacePAZZI, V. I; TANTARDINI, G. F.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 289-297, issn 1381-1169Conference Paper

Interactive elucidation (without programming) of reaction mechanisms in heterogeneous catalysisVALDES-PEREZ, R. E; ZEIGARNIK, A. V.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 405-414, issn 1381-1169Conference Paper

Supported oxide overlayers : A link between macroscopic and microscopic propertiesCORA, F; CATLOW, C. R. A.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 57-67, issn 1381-1169Conference Paper

Chemistry of sulfur oxides on transition metal surfaces : BOC-MP analysisSELLERS, H; SHUSTOROVICH, E.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 367-375, issn 1381-1169Conference Paper

Effect of surface relaxation and rumpling on the vibrational spectrum of NO adsorbed on a Cu₂O surfaceFERNANDEZ-GARCIA, M; CONESA, J. C; ILLAS, F et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 87-93, issn 1381-1169Conference Paper

Periodic ab initio study of the oxidizing sites in Ti-containing zeolitesZICOVICH-WILSON, C; DOVESI, R.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 449-458, issn 1381-1169Conference Paper

Quantum chemical study of the electronic structure of the Ni/MoS2 hydrodesulfurization catalystsZAKHAROV, I. I; STARTSEV, A. N; ZHIDOMIROV, G. M et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 437-447, issn 1381-1169Conference Paper

Charge displacement analysis : A new general method to estimate atomic charges in molecules and clustersBAGUS, P. S; CLOTET, A; CURULLA, D et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 3-10, issn 1381-1169Conference Paper

Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerizationMOSLEY, D. H; DENIL, C; CHAMPAGNE, B et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 235-244, issn 1381-1169Conference Paper

Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulationsJOUSSE, F; LEHERTE, L; VERCAUTEREN, D. P et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 165-176, issn 1381-1169Conference Paper