Computational advances in catalyst modelling.

Chemical Engineering Science

Volumn 45, Issue 8, 1990, Pages 2001-2011

  van Santen, R A ^a,b  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b SHELL RESEARCH AND TECHNOLOGY CENTRE   (Netherlands)

Author keywords

Catalyst Modelling; Molecular Catalysis; Theoretical Chemistry; Theoretical Kinitics.; Zeolite Stability

Indexed keywords

CATALYSIS; CHEMICAL REACTIONS--REACTION KINETICS; ZEOLITES;

CATALYST MODELLING; HETEROGENEOUS CATALYTIC REACTIONS; QUANTUM CHEMICAL CLUSTER CALCULATIONS; TRIOXANE; ZEOLITE CATALYSIS;

CATALYSTS;

EID: 0025588685     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2509(90)80073-N     Document Type: Article

References (60)

1. Generalized Langevin equations and many-body problems in chemical dynamics
2. Chemical reaction dynamics in liquid solution
3. 30
4. Rigid ion and shell model calculations of infrared spectra of zeolitic silica polymorphs
5. Classical and modern methods in reaction rate theory
6. Ab Initio computational chemistry
7. 3
8. VPI-5: the first molecular sieve with pores larger than 10 Ångstrom
9. Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals
10. The α-helix as ion channel. An ab initio molecular orbital study
11. On the stability of certain heteropolar crystals
12. The state and catalytic properties of platinum and paladium in Faujasite-type zeolites
13. A molecular dynamics simulation of the vitreous silica surface
14. Inner shell excitation of thiophene and thiolane: gas, solid, and monomer states
15. Ethylene epoxidation on Ag(110): the role of subsurface oxygen
16. Building bridges between inorganic and organic chemistry
17. 2,3 x-ray absorption edge resonances and the d orbital occupancy in compounds of platinum and iridium
18. Structure and bonding of chemisorbed ethylene and ethylidyne on Pt(111) from near edge x-ay absorption fine structure spectroscopy and multiple scattering calculations
19. Computer simulation studies of zeolite structures
20. Determination of structure and acidity scales in zeolite systems by ab Initio and pseudopotential calculations
21. Theory of Brøndsted acidity of crystalline and amorphous aluminosilicates: cluster quantum-chemical models and. IR spectra
22. Synthesis of high-silica sodalite from aqueous systems; a combined experimental and model-based approach
23. Reactivity of CO on stepped and non-stepped surfaces of transition metals
24. The density-functional formalism and the electronic structure of surfaces
25. 2 on Ni and Cu surfaces: morphology and surface temperature effects
26. Monte Carlo simulations of water interaction with ferrierite type zeolite structure
27. 2,3 x ray absorption edge spectra
28. On the theory of oxidation-reduction reactions involving electron transfer I
29. Interactions in polar media I. Interparticle interaction energy
30. Interactions in polar media II. Continua
31. CI study of the water dimer potential surface
32. 7 and the bulk modules of α-quartz and α-cristobalite
33. On the relative stabilities of zeolitic alumino-silicates
34. Hartree-Fock-Slater linear combination of atomic orbital calculations of the valence electron distribution in neutral and charged Ir clusters
35. Surface composition and selectivity of alloy catalysts
36. The mechanism of ethylene epoxidation
37. Computational studies of zeolite framework stability
38. 2 catalysts. Abstract
39. On lattice dynamics, stability and acidity of zeolites
40. Introduction into zeolite theory and modelling
41. Nature and properties of acidic sites in zeolites revealed by quantum chemical ab initio calculations
42. On the quantum mechanical treatment of solvent effects
43. First-principles interatomic potential of silica applied to molecular dynamics
44. Simulation of hydroxyl groups in ZSM-5 zeolites
45. Localizing active sites in zeolitic catalysts: neutron powder profile analysis and computer simulation of deuteropyridine bound to gallozeolite-L
46. The sitting, energetics and mobility of saturated hydrocarbons inside zeolitic cages: methane in zeolite Y
47. Molecular dynamics simulations of electron-transfer reactions in solutions