SKA Publications

This database is still under construction. It currently holds 1051 articles

61 publications in 2003

Barbosa L.A.M.M., Santen, R. A. van, Influence of zeolite framework geometry structure on the stability of the [ZnOZn]2+ cluster by periodical Density Functional Theory, J. Phys. Chem. B (2003) 107(19), 4532-4536 [Online]

Barbosa L.A.M.M., Santen, R. A. van, Study of the activation of C-H and H-H chemical bonds by the [ZnOZn]2+ oxycation: Influence of the zeolite framework geometry, J. Phys. Chem. B (2003) 107(51), 14342-14349 [Online]

Beltramo G.L., Koper M.T.M. Koper, Nitric oxide reduction and oxidation on stepped Pt[n(111)x(111)] electrodes, Langmuir (2003) 19(21), 8907-8915 [Online]

Beurden P. van, Bunnik B.S. , Kramer G.J. , Borg A., Mechanism and Dynamics of the CO-Induced Lifting of the Pt{100} Surface Reconstruction, Phys. Rev. Lett. (2003) 90(6), 066106(7) [Online]

Borgna A., Hensen E.J.M., Coulier L., Croon M. de, Schouten J., Veen J.A.R. van, Niemantsverdriet J.W., Intrinsic thiophene hydrodesulfurization kinetics of a sulfided NiMo/SiO2 model catalyst: Volcano-type behavior, Catal. Lett. (2003) 90(3-4), 117-122 [Online]

Borgna A., Hensen E.J.M., Veen J.A.R. van, Niemantsverdriet J.W., Intrinsic kinetics of thiophene HDS over a NiMo/SiO2 model catalyst, Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry (2003) 48, 603-604

Ciobica I.M., Kleyn A.W., Santen R.A. van, Adsorption and coadsorption of CO and H on Ruthenium surfaces, J. Phys. Chem. B. (2003) 107(1), 164-172 [Online]

Demuth Th. , Rozanska X. , Benco L. , Hafner J. , Toulhoat H. , Santen R.A. van, Catalytic Isomerization of 2-pentene in H-ZSM-22 - A DFT investigation, J. Catal. (2003) 214, 68-77 [Online]

Dijkstra H. P.,Kruithof C. A., Ronde N., Coevering R. van de, Ramon D. J. ,Vogt D.,Klink G. P. M. van,Koten G. van, Shape-Persistent Nanosize Organometallic Complexes: Synthesis and Application in a Nanofiltration Membrane Reactor, J. Org. Chem. (2003) 68(3), 675-685 [Online]

Dijkstra H.P., Ronde N., Klink G.P.M. van, Vogt D., Koten G. van, Application of a Homogeneous Dodecakis(NCN-Pd^II) catalyst in a nanofiltration membrane reactor under continuous reaction conditions, Adv. Synth. Catal. (2003) 345, 364-369 [Online]

Dima G.E., Vooys A.C.A. de, Koper M.T.M., Electrocatalytic reduction of nitrate at low concentration on coinage and transition-metal electrodes in acid solutions, J. Electroanal. Chem. (2003) 554-555, 15-23 [Online]

Fioroni Marco, Burger Klaus, Mark Alan E., Roccatano Danilo, The Influence of Trifluoromethyl Groups on the Miscibility of Fluorinated Alcohols with Water: A Molecular Dynamics Simulation Study of 1,1,1-Trifluoropropan-2-ol in Aqueous Solution, J. Phys. Chem. B (2003) 107(20), 4855-4861 [Online]

Fioroni Marco, Burger Klaus, Roccatano Danilo, Chiral Discrimination in Liquid 1,1,1-Trifluoropropan-2-ol: A Molecular Dynamics Study, J. Chem. Phys. (2003) 119(14), 7289-7296 [Online]

García-Sánchez M., Magusin P.C.M.M., Hensen E.J.M., Thüne P.C., Rozanska X., Santen R.A. van, Characterization of Ga/HZSM-5 and Ga/HMOR synthesized by chemical vappor deposition of trimethylgallium, J. Catal. (2003) 219(2), 352-361 [Online]

Hartnig C., Koper M.T.M., Solvent reorganization in electron and ion transfer reactions near a smooth electrified surface: a molecular dynamics study, J. Am. Chem. Soc. (2003) 125(32), 9840-9845 [Online]

Hartnig C., Vassilev P., Koper M.T.M., Ab initio and classical molecular dynamics studies of electrode reactions, Electrochim. Acta (2003) 48(25-26), 3751-3758 [Online]

Hensen E.J.M., Beer V.H.J. de, Veen J.A.R. van, Santen R.A. van, On the sulfur tolerance of supported Ni(Co)Mo sulfide hydrotreating, J. Catal. (2003) 215(2), 353-357 [Online]

Hensen E.J.M., Veen J.A.R. van, Encapsulation of transition metal sulfides in faujasite zeolite for hydroprocessing applications, Catal. Today (2003) 86, 87-109 [Online]

Hensen E.J.M., Zhu Q., Magusin, P.C.M.M., Santen R. A. van, Iron clusters occluded in zeolite ZSM5 micropores, Chemistry for Sustainable Development (2003) 11(1), 31-35

Hensen E.J.M., Zhu Q., Santen R.A. van, Extra-framework Fe-Al-O species occluded in MFI zeolite as the active species in the oxidation of benzene to phenol with nitrous oxide, J. Catal. - Priority Communication (2003) 220(2), 260-264 [Online]

Hensen, E. J. M.; Coulier, L.; Borgna, A.; van Veen, J. A. R.; Niemantsverdriet, J. W., Silicon-wafer based planar models for hydrotreating catalysts, Chemistry for Sustainable Development (2003) 11(1), 23-30

Hermse C.G.M., Frechard F., Bavel A.P. van, Lukkien J.J., Niemantsverdriet J.W., Santen R.A. van, Jansen A.P.J., Combining density-functional calculations with kinetic models: NO/Rh(111), J. Chem. Phys. (2003) 118 (15), 7081-7089 [Online]

Housmans T.H.M., Koper M.T.M., Methanol oxidation on stepped Pt[n(111) x (110) electrodes: a chronoamperometric study, J. Phys. Chem. B (2003) 107(33), 8557-8567 [Online]

Houssin C.J.Y. , Kirschhock C.E.A., Magusin P.C.M.M., Mojet B.L., Grobet P.J., Jacobs P.A., Martens J.A., Santen R.A. van, Combined in situ 29Si NMR and small-angle X-ray scattering study of precursors in MFI zeolites formation from silicic acid in TPAOH solutions, Phys. Chem. Chem. Phys. (2003) 5, 3518-3524

Jansen A.P.J. , Nedea S.V. , Lukkien J.J., Analytical results for the reactivity of a single-file system, Phys. Rev. E (2003) 67(3), 036104(1-4) [Online]

Jansen, A.P.J. Nedea, S.V., Lukkien, J.J., Analytical results for the reactivity of a single-file system, Virtual J. Nanoscale Sci. Techn. (2003) 7, (12:March 24) [Online]

Kachurovskaya N.A., Zhidomirov G.M., Hensen E.J.M., Santen R.A. van, Cluster model DFT study of the intermediates of benzene to phenol oxidation by N2O on FeZSM-5 zeolites, Catal. Lett. (2003) 86(1-3), 25-31 [Online]

Kazansky V.B., Seryk A.I., Anderson B.G., Santen R.A. van, The Sites of Molecular and Dissociative Hydrogen Adsorption in High-Silica Zeolites Modified with Zn Ions. III DRIFT Study of H2 Adsorption by the Zeolites with Different Zinc Content and Si-Al Ratio, Catal. Lett. (2003) 88(3-4), 211-218 [Online]

Koevoets R.A., Sijbesma R.P., Magusin P.C.M.M., Meijer E.W., Thermoplastic elastomers with cross-polymerizable hard blocks, Polymer Preprints (American Chemical Society, Division of Polymer Chemistry) (2003) 44, 199-200

Koper M.T.M., Ab initio quantum-chemical calculations in electrochemistry, Mod. Aspect Electroc. (2003) 36, 51-130

Koper M.T.M. , Santen R.A. van, Neurock M., Theory and modeling of catalytic and electrocatalytic reactions, Catalysis at nanoparticles, A. Wieckowski, E.R. Savinova, C. Vayenas, M. Dekker (Eds.), New York (2003) , 1-34

Koper, M.T.M., Stripping voltammetry and chronoamperometry of an adsorbed species with repulsive lateral interactions, Z. Phys. Chem. (2003) 217, 547-556

Koper, M.T.M., Numerical simulations of electrocatalytic processes, Handbook of Fuel Cells - Fundamentals, Technology and Applications (W. Vielstich, A. Lamm, H.A. Gasteiger, eds.) (ISBN: 0-471-49926-9) (2003) 2 (part 3), 348-357

Koriabkina A.O., Schuring D., Jong A.M. de, Santen R.A. van, Positron emission profiling study of the diffusion of 3-methylpentane in silicalite-1, Topics in Catalysis (2003) 24, 103-113 [Online]

Ledovskikh A., Verbitskiy E., Ayeb A., Notten P.H.L., Modelling of rechargeable NiMH batteries, J. Alloy. Comp. (2003) 356-357, 742-745 [Online]

Magusin P.C.M.M., Santen R.A. van, Brownian motion in a deformable medium, Chem. Phys. Lett. (2003) 373(5-6), 630-635 [Online]

Mainardi D.S. , Calvo S.R., Jansen A.P.J. , Lukkien J.J., Balbuena P.B., Dynamic Monte Carlo simulation of O2 adsorption and reaction on Pt(111), Chem. Phys. Lett. (2003) 382(5-6), 553-560 [Online]

Mihaleva V.V., Santen R.A. van, Jansen A.P.J., The heterogeneity of the hydroxyl groups in chabazite, J. Chem. Phys. (2003) 119(24), 13053-13060 [Online]

Nedea S.V. , Lukkien J.J. , Jansen A.P.J. , Hilbers P.A.J., Methods for Parallel Simulations of Surface Reactions, conference proceedings of the 14th Symposium on Computer Architecture and High Performance Computing (IPDPS-2003), (IEEE Computer Society, Los Alamitos, CA) (2003) CD-ROM, p.256 (abstract)

Nedea, S.V., Jansen, A.P.J., Lukkien, J.J., Hilbers, P.A.J., Infinitely fast diffusion in single-file systems, Phys. Rev. E (2003) 67(4), 046707(1-8) [Online]

Nieskens D.L.S., van Bavel A.P., Niemantsverdriet J.W., The analysis of temperature programmed desorption experiments of systems with lateral interactions; implications of the compensation effect, Surf. Sci. (2003) 546 (2-3), 159-169 [Online]

Notten P.H.L., Ouwerkerk M., Ledovskikh A., Senoh H., Iwakura C., Hydride-forming electrode materials seen from a kinetic perspective, J. Alloy. Comp. (2003) 356-357, 759-763 [Online]

Picchioni F., Duin M. van, Goossens J.G.P. Magusin P.C.M.M., PP-PS systems Solid-state modification of isotactic polypropylene (iPP) via grafting of styrene. I. Polymerization experiments, J. Appl. Polym. Sci. (2003) 89(12), 3279-3291 [Online]

Pridhod'ko R., Sychev M.V., Astrelin I., Erdmann K., Hensen E.J.M., Santen R.A. van, Non-hydrothermal synthesis of trioctahedral smectites. Part 1. Saponite-like materials, Russ. J. Appl. Chem. (2003) 76, 700-705 [Online]

Rozanska X. , Santen R.A. van, Reaction Mechanisms in Zeolite Catalysis, Handbook of Zeolite Science and Technology, S.M. Auerbach, K.A. Carrado and P.K. Dutta (Eds.), Marcel Dekker, Inc (2003) ,

Rozanska X. , Santen R.A. van, Demuth Th. , Hutschka F. , Hafner J., A periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites: Dependence of Reactivity on the Zeolite Framework Structure, J. Phys. Chem. B (2003) 107 (6), 1309-1315 [Online]

Rozanska X. , Santen R.A. van, Hutschka F. , Hafner J., A Periodic Density Functional Theory Study of Thiophenic Derivatives Cracking Catalyzed by Mordenite, J. Catal. (2003) 215(1), 20-29 [Online]

Sablong R., Schlotterbeck U., Vogt D., Mecking S., Catalysis with soluble hybrids of highly branched macromolecules with palladium nanoparticles in a continuously operated membrane reactor, Adv. Synth. Catal. (2003) 345, 333-336 [Online]

Severn J.R., Duchateau R., Santen R.A. van, Ellis D.D., Spek A.L., Yap G.P.A., Silsesquioxane-bonded zirconocene complexes; soluble models for silica-tethered olefin polymerization catalysts, Dalton T. (2003) , 2293-2302 [Online]

Shubin A.A. , Zhidomirov G.M. , Kazansky V.B. , Santen R.A. van, DFT cluster modeling of molecular and dissociative hydrogen adsorption of Zn2+ ions with distant placing of aluminium in the framework of high-silica zeolites, Catalysis Letters (2003) 90, 137-142

Sobczyk D.P., Hensen E.J.M., Jong A.M. de, Santen R.A. van, Low-temperature ammonia oxidation over Pt/g-alumina: the influence of the alumina support, Topics in Catalysis (2003) 23, 109-117 [Online]

Sobczyk D.P., Jong A.M. de, Hensen E.J.M., Santen R.A. van, Activation of ammonia dissociation by oxygen on platinum sponge studied with Positron Emission Profiling, J. Catal. (2003) 219(1), 156-166 [Online]

Sun Q., Kooyman P.J., Grossmann J.G., Bomans P.H.H., Frederik P.M., Magusin P.C.M.M., Beelen T.P.M.,Santen R.A. van Sommerdijk N.A.J.M., The formation of well-defined hollow silica spheres with multilamellar shell structure, Adv. Materials (2003) 15, 1097-1100

Verschueren A.R.M., Niessen R.A.H., Notten P.H.L., Oepts W., Alexander-Moonen E.M.L., Experiments and modeling of conduction and charge accumulation in liquid cristal cells, IEEE Transactions on Dielectrics and Electrical Insulation (2003) 10, 963-969

Vlugt J.I. van der, Fioroni M., Ackerstaff J., Hanssen R.W.J.M., Mills A., Spek A.L., Meetsma A., Abbenhuis H.C.L., Vogt D., A Silsesquioxane-Based Diphosphinite Ligand: Synthesis, DFT Study, and Coordination Chemistry, Organometallics (2003) 22, 5297 - 5306 [Online]

Vlugt J.I. van der, Grutters M.M.P., Ackerstaff J., Hanssen R.W.J.M., Abbenhuis H.C.L., Vogt D., POSSphites – Monophosphites Derived from Incompletely Condensed Silsesquioxanes, Tet. Lett. (2003) 44(45), 8301-8305 [Online]

Vlugt J.I. van der, Grutters M.M.P., Mills A.M., Kooijman H., Spek A.L., Vogt D., New Diphosphane Ligands Based on Bisphenol A Backbones - Synthesis and Coordination Chemistry, Eur. J. Inorg. Chem, (2003) , 4361-4369 [Online]

Vlugt J.I. van der, Sablong R., Mills A.M., Kooijman H., Spek A.L., Meetsma A., Vogt D., Coordination chemistry and X-ray studies with novel sterically constrained diphosphonite ligands, Dalton T. (2003) , 4690 - 4699 [Online]

Vlugt, J.I. van der, Bonet, J.M., Mills, A.M., Spek, A.L., Vogt, D., Modular diphosphine ligands based on bisphenol A backbones, Tet. Lett. (2003) 44, 4389-4392 [Online]

Zhaochi Feng, Changhai Liang, Weicheng Wu, Zili Wu, Santen R.A. van, and Can Li, Carbon monoxide adsorption on molybdenum phoshides: fourier transform infrared spectroscopic and density functional theory studies, J. Phys. Chem. B. (2003) ,

Zhaochi Feng, Changhai Liang, Weicheng Wu, Zili Wu, Santen R.A. van, and Can Li, Carbon monoxide adsorption on molybdenum phosphides: fourier transform infrared spectroscopic and density functional theory studies, J. Phys. Chem. B (2003) 107, 13698-13702