| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio embedding studies of chemisorption on metal surfaces — interaction of small CN containing molecules with Ni(111)
|
Yang, Hong
|
|
1997
|
119 |
1-3 |
p. 425-436
12 p.
|
artikel
|
| 2 |
Ab initio periodic pseudopotential Hartree-Fock calculations of O2 dissociation on perfect Si(100) surface
|
Markovits, Alexis
|
|
1997
|
119 |
1-3 |
p. 185-193
9 p.
|
artikel
|
| 3 |
A theoretical study of the NaTiO2 (001) rutile interaction
|
Calzado, C.Jiménez
|
|
1997
|
119 |
1-3 |
p. 135-142
8 p.
|
artikel
|
| 4 |
Author index
|
|
|
1997
|
119 |
1-3 |
p. 459-461
3 p.
|
artikel
|
| 5 |
Catalytic properties of F-centres at the magnesium oxide surface: hydrogen abstraction from methane
|
Orlando, R.
|
|
1997
|
119 |
1-3 |
p. 253-262
10 p.
|
artikel
|
| 6 |
Characterization and activity of hydrotalcite-type catalysts for acetonitrile hydrogenation
|
Medina, F.
|
|
1997
|
119 |
1-3 |
p. 201-212
12 p.
|
artikel
|
| 7 |
Characterization and catalysis studies of small metal particles on planar model oxide supports
|
Rainer, Darrell R.
|
|
1997
|
119 |
1-3 |
p. 307-325
19 p.
|
artikel
|
| 8 |
Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters
|
Bagus, P.S.
|
|
1997
|
119 |
1-3 |
p. 3-10
8 p.
|
artikel
|
| 9 |
Chemistry of sulfur oxides on transition metal surfaces: BOC-MP analysis
|
Sellers, Harrell
|
|
1997
|
119 |
1-3 |
p. 367-375
9 p.
|
artikel
|
| 10 |
Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerization
|
Mosley, David H.
|
|
1997
|
119 |
1-3 |
p. 235-244
10 p.
|
artikel
|
| 11 |
Combining ab initio techniques with analytical potential functions. A study of zeolite-adsorbate interactions for NH3 on H-faujasite
|
Brändle, Martin
|
|
1997
|
119 |
1-3 |
p. 19-33
15 p.
|
artikel
|
| 12 |
Comparative studies on the adsorption of small molecules at NaCl and MgO surfaces
|
Jug, Karl
|
|
1997
|
119 |
1-3 |
p. 143-153
11 p.
|
artikel
|
| 13 |
d-d spectra of transition metal oxides by effective crystal field method
|
Tchougréeff, A.L.
|
|
1997
|
119 |
1-3 |
p. 377-386
10 p.
|
artikel
|
| 14 |
Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag (100) surfaces
|
Torras, J.
|
|
1997
|
119 |
1-3 |
p. 387-392
6 p.
|
artikel
|
| 15 |
Designing templates for the synthesis of microporous solids using de novo molecular design methods
|
Willock, David J.
|
|
1997
|
119 |
1-3 |
p. 415-424
10 p.
|
artikel
|
| 16 |
Dissociative adsorption of H2 on the Pd(111) surface
|
Dong, W.
|
|
1997
|
119 |
1-3 |
p. 69-76
8 p.
|
artikel
|
| 17 |
Dynamical simulations of the oxygen adsorption on the Ag(110) surface
|
Pazzi, Vittoria Isabella
|
|
1997
|
119 |
1-3 |
p. 289-297
9 p.
|
artikel
|
| 18 |
Editorial Board
|
|
|
1997
|
119 |
1-3 |
p. iii-
1 p.
|
artikel
|
| 19 |
Effect of surface relaxation and rumpling on the vibrational spectrum of NO adsorbed on a Cu2O surface
|
Fernández-García, M.
|
|
1997
|
119 |
1-3 |
p. 87-93
7 p.
|
artikel
|
| 20 |
Effect of the Madelung potential in the structure and bonding of metal-oxide systems: Cu on MgO(100)
|
López, Núria
|
|
1997
|
119 |
1-3 |
p. 177-183
7 p.
|
artikel
|
| 21 |
Electric field effects in heterogeneous catalysis
|
Pacchioni, Gianfranco
|
|
1997
|
119 |
1-3 |
p. 263-273
11 p.
|
artikel
|
| 22 |
Electronic structure and adsorption properties of precious metals and their oxides: Density functional calculations
|
Broclawik, Ewa
|
|
1997
|
119 |
1-3 |
p. 35-44
10 p.
|
artikel
|
| 23 |
Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations
|
Jousse, F.
|
|
1997
|
119 |
1-3 |
p. 165-176
12 p.
|
artikel
|
| 24 |
Ethylene adsorption on the Cu(111) surface: DFT cluster studies
|
Michalak, A.
|
|
1997
|
119 |
1-3 |
p. 213-221
9 p.
|
artikel
|
| 25 |
Experimental and theoretical studies of fuel cell catalysts: Density functional theory calculations of H2 dissociation and CO chemisorption on fuel cell metal dimers
|
Mitchell, Philip C.H.
|
|
1997
|
119 |
1-3 |
p. 223-233
11 p.
|
artikel
|
| 26 |
Fe and B substitution in ZSM-5 zeolites: A quantum-mechanical study
|
Chatterjee, A.
|
|
1997
|
119 |
1-3 |
p. 51-56
6 p.
|
artikel
|
| 27 |
In situ probing of the near-surface properties of heterogeneous catalysts under reaction conditions: An introduction to total electron-yield XAS
|
Schroeder, Sven L.M.
|
|
1997
|
119 |
1-3 |
p. 357-365
9 p.
|
artikel
|
| 28 |
Interactive elucidation (without programming) of reaction mechanisms in heterogeneous catalysis
|
Valdés-Perez, Raúl E.
|
|
1997
|
119 |
1-3 |
p. 405-414
10 p.
|
artikel
|
| 29 |
Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states
|
Klüner, T.
|
|
1997
|
119 |
1-3 |
p. 155-163
9 p.
|
artikel
|
| 30 |
Mechanisms of oscillation generation in anodic reactions catalyzed by Ag nanostructures
|
Ragoisha, G.A.
|
|
1997
|
119 |
1-3 |
p. 299-306
8 p.
|
artikel
|
| 31 |
Mechanisms of silicon incorporation in aluminophosphate molecular sieves
|
Sastre, G.
|
|
1997
|
119 |
1-3 |
p. 349-356
8 p.
|
artikel
|
| 32 |
Metal-support interaction: A theoretical approach
|
Blyholder, George
|
|
1997
|
119 |
1-3 |
p. 11-17
7 p.
|
artikel
|
| 33 |
Model parametric Hamiltonians and bonding theoretical tools in simulation of catalytic reaction steps. Hydrotreatment of oil components
|
Ruette, Fernando
|
|
1997
|
119 |
1-3 |
p. 335-348
14 p.
|
artikel
|
| 34 |
Monte Carlo simulations of oscillations
|
Jansen, A.P.J.
|
|
1997
|
119 |
1-3 |
p. 125-134
10 p.
|
artikel
|
| 35 |
Periodic ab initio study of the oxidizing sites in Ti-containing zeolites
|
Zicovich-Wilson, C.
|
|
1997
|
119 |
1-3 |
p. 449-458
10 p.
|
artikel
|
| 36 |
Preface
|
Illas, Francesc
|
|
1997
|
119 |
1-3 |
p. 1-2
2 p.
|
artikel
|
| 37 |
Proton affinity differences in zeolite: A DFT study
|
Chandra, A.K.
|
|
1997
|
119 |
1-3 |
p. 45-50
6 p.
|
artikel
|
| 38 |
Quantum chemical study of the electronic structure of the Ni MoS2 hydrodesulfurization catalysts
|
Zakharov, I.I.
|
|
1997
|
119 |
1-3 |
p. 437-447
11 p.
|
artikel
|
| 39 |
Role of mixed-valence state in vanadium phosphates catalysts
|
Robert, V.
|
|
1997
|
119 |
1-3 |
p. 327-333
7 p.
|
artikel
|
| 40 |
Structural characterization of NiO doped with several caesium loadings
|
Fernández, Rosa
|
|
1997
|
119 |
1-3 |
p. 77-85
9 p.
|
artikel
|
| 41 |
Structure and initial interaction of butane and butane isomers in a Pt H-mordenite catalyst
|
Grillo, M.E.
|
|
1997
|
119 |
1-3 |
p. 105-112
8 p.
|
artikel
|
| 42 |
Structure and relative Lewis acidity of the catalytic sites of an aluminium-modified silica gel A theoretical study
|
Fraile, JoséM.
|
|
1997
|
119 |
1-3 |
p. 95-103
9 p.
|
artikel
|
| 43 |
Structure and vibrations of adsorption complexes NH3 Ru(001) : Density functional model cluster studies
|
Neyman, Konstantin M.
|
|
1997
|
119 |
1-3 |
p. 245-251
7 p.
|
artikel
|
| 44 |
Structure of a mononuclear Rhenium catalyst supported on MgO: An ab initio study
|
Márquez, Antonio M.
|
|
1997
|
119 |
1-3 |
p. 195-200
6 p.
|
artikel
|
| 45 |
Subject index
|
|
|
1997
|
119 |
1-3 |
p. 463-468
6 p.
|
artikel
|
| 46 |
Supported oxide overlayers: A link between macroscopic and microscopic properties
|
Corà, Furio
|
|
1997
|
119 |
1-3 |
p. 57-67
11 p.
|
artikel
|
| 47 |
Theoretical characterization of iron and manganese porphyrins for catalyzed saturated alkane hydroxylations
|
Torrens, Francisco
|
|
1997
|
119 |
1-3 |
p. 393-403
11 p.
|
artikel
|
| 48 |
Thermodynamic and ab initio calculations of properties of chemisorbed ions and application to adsorbed sulfur oxide anions
|
Olivera, P.Paredes
|
|
1997
|
119 |
1-3 |
p. 275-287
13 p.
|
artikel
|
| 49 |
Two simple models for computer simulation of self-assembled monolayers
|
Grunze, Michael
|
|
1997
|
119 |
1-3 |
p. 113-123
11 p.
|
artikel
|
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