Author Index Altomare, A., see Barazzoni,L. 17 Adsorption and reaction of molecules on Angelini, A., see Zucchini, U. 45 surfaces of metal-metal oxide Barazzoni, L., Menconi,F., Ferrero, C., systems 143 Moalli, A., Masi, F., Altomare, A., So- Fujita, T.,see Sugano,T. 93 laro, R. and Ciardelli, F. Gebauer, U.,see Oehme, A. 83 Characterization of supported bimetallic Gehrke, K.,see Oehme, A. 83 catalysts for ethylene polymerization: the Geudtner, G., see Jug*, K. 171 effect of external Lewis bases 17 Gil, B., see Broctawik, E. 347 Bertrams, Th., see Freund, H.-J. 143 Gomez, C.,see Guyot, A. 29 Borowiak, M.A. and Haber, J. Grassi, A., see Pellecchia,C. 57 Time conditions for chemical reactions at Grubbs, R.H., see Tritto,I. 103 the mesoscopic level in the elementary Guyot, A., Spitz,R., Dassaud,J.-P. and catalytic system 1-buteneon ZnO 327 Gomez, C. Bredow, T., see Jug*, K. 171 Mechanism of deactivation and reactiva- Bredow, T., see Nalewajski, R.F. 407 tion of Ziegler-Natta catalysts for propene Brintzinger, H.H., see Rieger, B. 67 polymerization 29 Broctawik, E. and Salahub, D.R. Haber, J., see Borowiak, M.A. 327 Density functional theory and quantum Haber, J., see Broctawik, E. 353 chemistry: metals and metal oxides 117 Haber, J.,see Witko, M. 457 Broclawik, E., Datka, J. and Gil, B. Hafel, M., see Freund, H.-J. 143 Cluster models for Bronsted acid centres Hu, H.,see Wachs, I.E. 443 in faujasites 347 Ikai, S., see Imaoka, K. 37 Broctawik, E. and Haber, J. Imaoka, K., Ikai,S., Tamura, M., Yoshi- Quantum chemical study of the reaction of kiyo, M. and Yano, T. ammonia with transient oxygen Effects of hydrogen on the polymerization species 353 of propylene with a magnesium chloride Brodde, A., see Freund, H.-J. 143 supported Ziegler-Natta catalyst 37 Bujadoux, K.,see Olonde, X. 75 Isshiki, N.,see Tsukada, M. 253 Ciardelli, F., see Barazzoni,L. 17 Jaeger, R.M., see Freund, H.-J. 143 Dall’Occo, T., see Zucchini, U. 45 Jehng, J.-M., see Wachs, I.E. 443 Dassaud, J.-P.,see Guyot, A. 29 Jug, K., see Nalewajski, R.F. 407 Datka, J., see Broctawik, E. 347 Jug*, K., Geudtner, G. and Bredow, T. Deo, G., see Wachs, LE. 443 Theoretical investigations on adsorption Dillmann, B., see Freund, H.-J. 143 at ion crystal surfaces 171 Ehrlich, D., see Freund, H.-J. 143 Kageshima, H., see Tsukada, M. 253 Fantucci, P. and Lolli, S. Kashiwa, N.,see Kioka, M. 11 Theoretical study of the reactivity of Kim, D.S., see Wachs, LE. 443 (PPh3).Pt(7?O.) withacids 131 Kioka, M. and Kashiwa, N. Farina, M. and Puppi, C. Role of electron donor in propylene poly- Electrophilicity of titanium atoms sup- merization using magnesium chloride- ported on magnesium chloride 3 supported titanium tetrachloride Ferrero, C., see Barazzoni, L. 17 catalyst 11 Freund, H.-J., Dillmann,B., Ehrlich, D., Kobayashi, K.,see Tsukada, M. 253 Hafel, M., Jaeger, R.M., Kuhlenbeck, H., Korchowiec, J., see Nalewajski, R.F. 383 Ventrice, C.A., Winkelmann, F., Wohl- Koster, A.M., see Nalewajski, R.F. 407 rab, S., Xu, C., Bertrams, Th., Brodde, A. Kuhlenbeck, H., see Freund, H.-J. 143 and Neddermeyer, H. Kuwano, R., see Nakatsuji,H. 211 472 Lolli, S.,see Fantucci, P. 131 ization: synthesis and catalytic activity of Masi, F., see Barazzoni,L. 17 the cationic complex (Zr(CH,Ph);]* Matsubara, K.,see Sugano,T. 93 [B(CH,Ph)(C,F;)3] 57 Menconi, F., see Barazzoni,L. 17 Petit, F.,see Olonde, X. 75 Moalli, A., see Barazzoni, L. 17 Pisani, C. Morita, H., see Nakatsuji,H. 211 Embedded-cluster techniques for the Mortreux, A.,see Olonde, X. 75 quantum-mechanical study of surface Moskovits, M. reactivity 229 Ligands on clusters - adsorbates on Puppi, C.,see Farina,M. 3 surfaces 195 Reinmuth, A., see Rieger,B. 67 Miiller, H. and Opitz, C. Rieger, B., Reinmuth,A., Roll,W. and Extension of the range of applications of Brintzinger, H.H. classic-phenomenological laws to the field Highly isotactic polypropene prepared with of matter in a highly dispersed state 361 rac-dimethylsilyl-bis (2-methyl-4-t-butyl- Nakai, H., see Nakatsuji,H. 211 cyclopentadieny] )zirconiumdichloride: an Nakatsuji, H., Kuwano, R., Morita, H. and NMR investigation of the polymer Nakai, H. microstructure 67 Dipped adcluster model and SAC-CI Roll, W., see Rieger, B. 67 method applied to harpooning, chemilu- Sacchi, M.C., see Tritto,I. 103 minescence and electron emission in hal- Salahub, D.R., see Broctawik, E. 117 ogen chemisorption on alkali metal Schimizu, T., see Tsukada, M. 253 surface 211 Solaro, R., see Barazzoni, L. 17 Nalewajski, R.F. Spitz, R.,see Guyot, A. 29 Qualitative charge stability and Fukui Stiakaki, M.-A.D., Tsipis, A.C., Tsipis, C.A. function analysis of a model system with and Xanthopoulos, C.E. implications for chemical reactivity 371 Theoretical aspects of methane dissocia- Nalewajski, R.F. and Korchowiec, J. tion and hydroxylation on metal oxide di- Charge sensitivity analysis of oxide cata- atomics in the gasphase 425 lysts: oxidation-state dependence of the Sugano, T., Matsubara, K., Fujita, T. and normal-mode description of surface V,0; Takahashi, T. clusters 383 Characterization of alumoxanes by ?’Al- Nalewajski, R.F., Koster, A.M., Bredow, T. NMR spectra 93 and Jug, K. Takahashi, T.,see Sugano,T. 93 Charge sensitivity analysis of oxide cata- Tamura, M.,see Imaoka, K. 37 lysts: TiO,(110) and (100) surface model Tokarz, R., see Witko, M. 457 clusters and H,O adsorption 407 Tritto, I., Sacchi, M.C. and Grubbs, R.H. Neddermeyer, H., see Freund, H.-J. 143 Polynorbornene-polyethylene block Nesper, R., see Vogel, K. 467 copolymers 103 Oehme, A., Gebauer, U. and Gehrke, K. Tsipis, A.C., see Stiakaki, M.-A.D. 425 Homopolymerization and copolymeriza- Tsipis, C.A., see Stiakaki, M.-A.D. 425 tion of butadiene with a neodymium Tsukada, M., Kobayashi, K., Isshiki, N., Wa- catalyst 83 tanabe, S., Kageshima, H. and Olonde, X., Mortreux,A., Petit,F. and Schimizu, T. Bujadoux, K. Quantum theory of scanning tunneling A useful method for the synthesis of neo- microscopy and spectroscopy and its ap- dymocene homogeneous catalysts for eth- plicaton to surface electronic ylene polymerization 75 processes 253 Opitz, C., see Miiller,H. 361 Ventrice, C.A., see Freund, H.-J. 143 Pellecchia, C., Grassi, A. and Zambelli, A. Vogel, K. and Nesper, R. Non-metallocene group 4 organometallic Novel hypothetical carbon modifications complexes as catalysts for olefin polymer- as host frameworks for dopants 467 Vuurman, M.A.,see Wachs, I.E. 443 Yano, T., see Imaoka, K. 37 Wachs, I.E., Deo, G., Vuurman, M.A., Hu, H., Yoshikiyo, M., see Imaoka, K. 37 Kim, D.S. and Jehng, J.-M. Zahradnik, R. Molecular design of supported metal oxide Theoretical studies in the realm of chem- catalysts: an initial step to theoretical ical reactivity: Non-catalytic and catalytic models 443 reactions 265 Watanabe, S.,see Tsukada, M. 253 Zamaraev, K. Winkelmann, F., see Freund, H.-J. 143 New possibilities of NMR in mechanistic Witko, M., Haber, J. and Tokarz, R. studies of homogeneous and _ heteroge- Adsorption of toluene on vanadium pen- neous catalysis 275 toxide surfaces.Quantum chemical Zambelli, A., see Pellecchia,C. 57 study 457 Zucchini, U., Dall’Occo, T. and Angelini, A. Wohlrab, S., see Freund, H.-J. 143 Behaviour of [Ti,(OEt)sCl],.Mg.(u-Cl). Xanthopoulos,C.E., see Stiakaki, M.- as catalyst component in the Ziegler- Natta A.D. 425 polymerization of a-olefins and Xu, C., see Freund, H.-J. 143 diolefins 45 ze aeESf e Subject Index acid centres classic-phenomenological laws to the field Cluster models for Bronsted acid centres of matter in a highly dispersed state 361 in faujasites 347 bimetallic chloroalkoxide adsorbates Behaviour of [Ti,(OEt),Cl],.Mg.(u-Cl). Ligands on clusters - adsorbates on as catalyst component in the Ziegler-Natta surfaces 195 polymerization of a-olefins and adsorption diolefins 45 Adsorption and reaction of molecules on bis-2-ethylhexylphthalate surfaces of metal-metal oxide Role of electron donor in propylene poly- systems 143 merization using magnesium chloride- Theoretical investigations on adsorption supported titanium tetrachloride at ion crystal surfaces 171 catalyst 11 Adsorption of toluene on vanadium pen- butadiene toxide surfaces. Quantum chemical Homopolymerization and copolymeriza- study 457 tion of butadiene with a neodymium alkali-metal surface catalyst 83 Dipped adcluster model and SAC-CI 1-butene method applied to harpooning, chemilu- Time conditions for chemical reactions at minescence and electron emission in hal- the mesoscopic level in the elementary ogen chemisorption on alkali metal catalytic system 1-buteneon ZnO 327 surface 211 butylethylmagnesium alkylating agent alkylperoxo complexes A useful method for the synthesis of neo- New possibilities of NMR in mechanistic dymocene homogeneous catalysts for eth- studies of homogeneous and _heteroge- ylene polymerization 75 neous catalysis 275 catalyst alkyltitanocene complex catalyst Non-metallocene group 4 organometallic From ring-opening metathesis polymeri- complexes as catalysts for olefin polymer- zation to Ziegler-Natta polymerization: a ization: synthesis and catalytic activity of method for obtaining polynorbornene- the cationic complex [Zr(CH.Ph),;]* polyethylene block copolymers 103 [B(CH2Ph)(C.F;)3] 57 aluminium NMR spectroscopy cationic complex Characterization of alumoxanes by ”’Al- Non-metallocene group 4 organometallic NMR spectra 93 complexes as catalysts for olefin polymer- aluminoxane ization: synthesis and catalytic activity of Behaviour of [Ti,(OEt),Cl].Mg.(u-Cl). the cationic complex [Zr(CH.Ph),]* as catalyst component in the Ziegler-Natta [B(CH,Ph)(C.F;)3] 57 polymerization of a-olefins and charge sensitivity analysis diolefins 45 Charge sensitivity analysis of oxide cata- alumoxane characterization lysts: oxidation-state dependence of the Characterization of alumoxanes by ”’Al- normal-mode description of V,O; surface NMR spectra 93 clusters 383 ammonia oxidation Charge sensitivity analysis of oxide cata- Quantum chemical study of the reaction of lysts: TiO,(110) and (100) surface model ammonia with transient oxygen clusters and H,O adsorption 407 species 353 charge stability analytic cluster model Qualitative charge stability and Fukui Extension of the range of applications of function analysis of a model system with 476 implications for chemical reactivity 371 density functional theory chemical reactivity Density functional theory and quantum Theoretical studies in the realm of chem- chemistry: metals and metal oxides 117 ical reactivity: Noncatalytic and catalytic Theoretical study of the reactivity of reactions 265 (PPh,).Pt(7?-O.) with acids 131 Qualitative charge stability and Fukui dioxygen function analysis of a model system with Theoretical study of the reactivity of implications for chemical reactivity 371 (PPh;)2Pt(7?-O.) withacids 131 chemiluminescence electron donor Dipped adcluster model and SAC-CI Role of electron donor in propylene poly- method applied to harpooning, chemilu- merization using magnesium chloride- minescence and electron emission in hal- supported titanium tetrachloride ogen chemisorption on alkali metal catalyst 11 surface 211 electron emission chiral zirconocenes Dipped adcluster model and SAC-CI Highly isotactic polypropene prepared with method applied to harpooning, chemilu- rac-dimethylsilyl-bis (2-methyl-4-t-butyl- minescence and electron emission in hal- cyclopentadieny] )zirconiumdichloride: an ogen chemisorption on alkali metal NMR investigation of the polymer surface 211 microstructure 67 electronic processes cluster modelling Quantum theory of scanning tunneling Cluster models for Brensted acid centres microscopy and spectroscopy and its ap- in faujasites 347 plication to surface electronic clusters processes 253 Ligands on clusters - adsorbates on electron spectroscopy: oxide surfaces surfaces 195 Adsorption and reaction of molecules on 13_C-NMR metathesis polymerization surfaces of metal-metal oxide From ring-opening metathesis polymeri- systems 143 zation to Ziegler-Natta polymerization: a electrophilicity method for obtaining polynorbornene- Electrophilicity of titanium atoms sup- polyethylene block copolymers 103 ported on magnesium chloride 3 cobalt embedding theory New possibilities of NMR in mechanistic Embedded-cluster techniques for the studies of homogeneous and _heteroge- quantum-mechanical study of surface neous catalysis 275 reactivity 229 copolymerization energy barrier Homopolymerization and copolymeriza- Theoretical studies in the realm of chem- tion of butadiene with a neodymium ical reactivity: Noncatalytic and catalytic catalyst 83 reactions 265 crystal surface equations of electron emission Theoretical investigations on adsorption Extension of the range of applications of at ion crystal surfaces 171 classic-phenomenological laws to the field cyclopentadienylneodymium complex of matter in a highly dispersed state 361 synthesis ethylene polymerization A useful method for the synthesis of neo- Characterization of supported bimetallic dymocene homogeneous catalysts for eth- catalysts for ethylene polymerization: the ylene polymerization 75 effect of external Lewis bases 17 deactivation ethylene polymerization catalyst Mechanism of deactivation and reactiva- A useful method for the synthesis of neo- tion of Ziegler-Natta catalysts for propene dymocene homogeneous catalysts for eth- polymerization 29 ylene polymerization 75 477 excited state Extension of the range of applications of Theoretical studies in the realm of chem- classic-phenomenological laws to the field ical reactivity: Noncatalytic and catalytic of matter in a highly dispersed state 361 reactions 265 homogeneous catalysis Fourier transform NMR spectroscopy New possibilities of NMR in mechanistic New possibilities of NMR in mechanistic studies of homogeneous and _ heteroge- studies of homogeneous and _heteroge- neous catalysis 275 neous catalysis 275 homogeneous catalyst Fukui function analysis Behaviour of [Ti,(OEt),Cl],.Mg.(u-Cl)> Qualitative charge stability and Fukui as catalyst component in the Ziegler- Natta function analysis of a model system with polymerization of a-olefins and implications for chemical reactivity 371 diolefins 45 gas phase homopolymerization Theoretical aspects of methane dissocia- Homopolymerization and copolymeriza- tion and hydroxylation on metal oxide di- tion of butadiene with a neodymium atomics in the gasphase 425 catalyst 83 Grignard reaction hydrogen A useful method for the synthesis of neo- Effects of hydrogen on the polymerization dymocene homogeneous catalysts for eth- of propylene with a magnesium chloride ylene polymerization 75 supported Ziegler-Natta catalyst 37 hafnium/titanium hydroperoxides Characterization of supported bimetallic Theoretical study of the reactivity of catalysts for ethylene polymerization: the (PPh,).Pt(7?-O,) with acids 131 effect of external Lewis bases 17 hydroxylation halogen chemisorption Theoretical aspects of methane dissocia- Dipped adcluster model and SAC-CI tion and hydroxylation on metal oxide di- method applied to harpooning, chemilu- atomics in the gasphase 425 minescence and electron emission in hal- ionic crystal ogen chemisorption on alkali metal Theoretical investigations on adsorption surface 211 at ion crystal surfaces 171 harpooning isomerization Dipped adcluster model and SAC-CI Time conditions for chemical reactions at method applied to harpooning, chemilu- the mesoscopic level in the elementary minescence and electron emission in hal- catalytic system 1-buteneon ZnO 327 ogen chemisorption on alkali metal isotactic polypropene surface 211 Highly isotactic polypropene prepared with Hartree-Fock rac-dimethylsilyl-bis (2-methyl-4-t-butyl- Embedded-cluster techniques for the cyclopentadieny] )zirconiumdichloride: an quantum-mechanical study of surface NMR investigation of the polymer reactivity 229 microstructure 67 Hartree-Fock calculations lanthanocene alkyl preparation Theoretical study of the reactivity of A useful method for the synthesis of neo- (PPh;)2Pt(7?-O.) with acids 131 dymocene homogeneous catalysts for eth- heterogeneous catalysis ylene polymerization 75 New possibilities of NMR in mechanistic Lewis base studies of homogeneous and _ heteroge- Characterization of supported bimetallic neous catalysis 275 catalysts for ethylene polymerization: the heterogeneous Ziegler-Natta catalyst effect of external Lewis bases 17 Electrophilicity of titanium atoms sup- ligands ported on magnesium chloride 3 Ligands on clusters - adsorbates on highly dispersed matter surfaces 195 478 lithium fluoride New possibilities of NMR in mechanistic Embedded-cluster techniques for the studies of homogeneous and heteroge- quantum-mechanical study of surface neous catalysis 275 reactivity 229 Mulliken population analysis local density functional calculation Electrophilicity of titanium atoms sup- Quantum theory of scanning tunneling ported on magnesium chloride 3 microscopy and spectroscopy and its ap- neodymium catalyst plication to surface electronic Homopolymerization and copolymeriza- processes 253 tion of butadiene with a neodymium magnesium chloride catalyst 83 Electrophilicity of titanium atoms sup- neodymocene ported on magnesium chloride 3 A useful method for the synthesis of neo- Effects of hydrogen on the polymerization dymocene homogeneous catalysts for eth- of propylene with a magnesium chloride ylene polymerization 75 supported Ziegler-Natta catalyst 37 olefin magnesium chloride support Non-metallocene group 4 organometallic Role of electron donor in propylene poly- complexes as catalysts for olefin polymer- merization using magnesium chloride- ization: synthesis and catalytic activity of supported titanium tetrachloride the cationic complex [Zr(CH,Ph)3]* catalyst 11 [B(CH,Ph)(CeF5)3] 57 magnesium oxide olefin polymerization Theoretical investigations on adsorption Behaviour of [Ti.(OEt)sCl],.Mg.(u-Cl). at ion crystal surfaces 171 as catalyst component in the Ziegler- Natta mechanistic studies polymerization of a-olefins and New possibilities of NMR in mechanistic diolefins 45 studies of homogeneous and _heteroge- oxide catalysts neous catalysis 275 Charge sensitivity analysis of oxide cata- mesoscopic scale reaction lysts: oxidation-state dependence of the Time conditions for chemical reactions at normal-mode description of V,O; surface the mesoscopic level in the elementary clusters 383 catalytic system 1-buteneon ZnO 327 oxygen transient species metal oxide diatomics Quantum chemical study of the reaction of Theoretical aspects of methane dissocia- ammonia with transient oxygen tion and hydroxylation on metal oxide di- species 353 atomics inthe gasphase 425 phenyl triethoxy silane methane activation Role of electron donor in propylene poly- Theoretical aspects of methane dissocia- merization using magnesium chloride- tion and hydroxylation on metal oxide di- supported titanium tetrachloride atomics in the gasphase 425 catalyst 11 methanol oxidation phenomenological laws Molecular design of supported metal oxide Extension of the range of applications of catalysts: an initial step to theoretical classic-phenomenological laws to the field models 443 of matter in a highly dispersed state 361 molecular beam catalysis platinum Theoretical studies in the realm of chem- Theoretical study of the reactivity of ical reactivity: Noncatalytic and catalytic (PPh,),Pt(7’-O.) withacids 131 reactions 265 PMS level molecular cluster Theoretical aspects of methane dissocia- Electrophilicity of titanium atoms sup- tion and hydroxylation on metal oxide di- ported on magnesium chloride 3 atomics in the gasphase 425 molybdenum polymerization 479 Effects of hydrogen on the polymerization ical reactivity: Noncatalytic and catalytic of propylene with a magnesium chloride reactions 265 supported Ziegler-Natta catalyst 37 Raman spectroscopy Non-metallocene group 4 organometallic Molecular design of supported metal oxide complexes as catalysts for olefin polymer- catalysts: an initial step to theoretical ization: synthesis and catalytic activity of models 443 the cationic complex [Zr(CH,Ph),]* reaction dynamics [B(CH2Ph)(C,F;)3] 57 Time conditions for chemical reactions at polynorbornene-polyethylene block the mesoscopic level in the elementary copolymer catalytic system 1-buteneon ZnO 327 From ring-opening metathesis polymeri- reactivation zation to Ziegler-Natta polymerization: a Mechanism of deactivation and reactiva- method for obtaining polynorbornene- tion of Ziegler- Natta catalysts for propene polyethylene block copolymers 103 polymerization 29 reactivity propene polymerization Mechanism of deactivation and reactiva- Molecular design of supported metal oxide tion of Ziegler- Natta catalysts for propene catalysts: an initial step to theoretical models 443 polymerization 29 propylene ring-opening From ring-opening metathesis polymeri- Effects of hydrogen on the polymerization zation to Ziegler-Natta polymerization: a of propylene with a magnesium chloride method for obtaining polynorbornene- supported Ziegler-Natta catalyst 37 propylene polymerization polyethylene block copolymers 103 scanning tunneling microscopy Role of electron donor in propylene poly- Quantum theory of scanning tunneling merization using magnesium chloride- microscopy and spectroscopy and its ap- supported titanium tetrachloride plication to surface electronic catalyst 11 processes 253 quantum chemical study silicon Adsorption of toluene on vanadium pen- Embedded-cluster techniques for the toxide surfaces. Quantum chemical quantum-mechanical study of surface study 457 reactivity 229 quantum chemistry size dependent behaviour Density functional theory and quantum Extension of the range of applications of chemistry: metals and metal oxides 117 classic-phenomenological laws to the field Quantum chemical study of the reaction of of matter in a highly dispersed state 361 ammonia with transient oxygen sodium chloride species 353 Theoretical investigations on adsorption quantum chemistry of zeolites at ion crystal surfaces 171 Cluster models for Bronsted acid centres stereospecific catalysis in faujasites 347 Role of electron donor in propylene poly- quantum-mechanical calculation merization using magnesium chloride- Electrophilicity of titanium atoms sup- supported titanium tetrachloride ported on magnesium chloride 3 catalyst 11 quantum theory stereospecific olefin polymerization Quantum theory of scanning tunneling Highly isotactic polypropene prepared with microscopy and spectroscopy and its ap- rac-dimethylsilyl-bis (2-methyl-4-t-butyl- plication to surface electronic cyclopentadieny] )zirconiumdichloride: an processes 253 NMR investigation of the polymer radical ion microstructure 67 Theoretical studies in the realm of chem- structure 480 Molecular design of supported metal oxide Charge sensitivity analysis of oxide cata- catalysts: an initial step to theoretical lysts: TiO,(110) and (100) surface model models 443 clusters and H,O adsorption 407 supported bimetallic catalyst titanium tetrachloride Characterization of supported bimetallic Role of electron donor in propylene poly- catalysts for ethylene polymerization: the merization using magnesium chloride- effect of external Lewis bases 17 supported titanium tetrachloride supported catalyst catalyst 11 Effects of hydrogen on the polymerization titanium tetraethoxide of propylene with a magnesium chloride Behaviour of [Ti,(OEt),Cl],.Mg.(u-Cl). supported Ziegler-Natta catalyst 37 as catalyst component in the Ziegler-Natta supported metal oxides polymerization oof a-olefins and Molecular design of supported metal oxide diolefins 45 catalysts: an initial step to theoretical toluene models 443 Adsorption of toluene on vanadium pen- surfaces toxide surfaces. Quantum chemical Ligands on clusters - adsorbates on study 457 surfaces 195 transition-metal oxides surface simulation Density functional theory and quantum Theoretical investigations on adsorption chemistry: metals and metal oxides 117 at ion crystal surfaces 171 vanadia catalyst surface systems Charge sensitivity analysis of oxide cata- Quantum theory of scanning tunneling lysts: oxidation-state dependence of the microscopy and spectroscopy aad its ap- normal-mode description of V,O; surface plication to surface electronic clusters 383 processes 253 vanadium surface V,O, clusters New possibilities of NMR in mechanistic Charge sensitivity analysis of oxide cata- studies of homogeneous and _ heteroge- lysts: oxidation-state dependence of the neous catalysis 275 normal-mode description of V,O, surface vanadium pentoxide clusters 383 Adsorption of toluene on vanadium pen- theoretical study toxide surfaces. Quantum chemical Theoretical studies in the realm of chem- study 457 ical reactivity: Noncatalytic and catalytic water adsorption reactions 265 Charge sensitivity analysis of oxide cata- time course lysts: TiO,(110) and (100) surface model Time conditions for chemical reactions at clusters and H,O0 adsorption 407 the mesoscopic level in the elementary zeolites catalytic system 1-buteneon ZnO 327 Cluster models for Bronsted acid centres titanacyclobutane in faujasites 347 From ring-opening metathesis polymeri- Ziegler-Natta catalyst zation to Ziegler-Natta polymerization: a Mechanism of deactivation and reactiva- method for obtaining polynorbornene- tion of Ziegler- Natta catalysts for propene polyethylene block copolymers 103 polymerization 29 titanium chloride Behaviour of [Ti,(OEt),Cl],.Mg,(u-Cl). Electrophilicity of titanium atoms sup- as catalyst component in the Ziegler-Natta ported on magnesium chloride 3 polymerization of a-olefins and titanium oxide diolefins 45 Theoretical investigations on adsorption Ziegler-Natta polymerization at ion crystal surfaces 171 From ring-opening metathesis polymeri- titanium oxide surface zation to Ziegler-Natta polymerization: a