41 results on '"Vercauteren, D.P."'
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2. Theoretical identification of carbonate geometry in zeolites from IR spectra
3. Confinement in molecular sieves: The pioneering physical concepts
4. DFT analysis of propane cyclization over binuclear Ga-clusters in mordenite
5. Theoretical and experimental analyses of the synergism in the dielectric strength for [C.sub.3][F.sub.8]/[C.sub.2]H[F.sub.5] mixtures
6. Influence of oxide support on Pd properties: A gain for O diffusion versus minor impact for CH4 dissociation
7. The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study
8. H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH 3 protonation–deprotonation
9. Comparison of small size alumino-and borosilicates optimised by periodic Hartree-Fock
10. 15-P-27 - Cumulative coordinates for approximations of atomic multipole moments in cationic forms of aluminosilicates
11. Application of a Kohonen neural network to the analysis of data regarding the alkylation of toluene with methanol catalyzed by ZSM-5 type zeolites
12. Lower order atomic multipole moments of the oxygen atoms of “small size” H-form aluminosilicate frameworks
13. Approximation of the Mulliken charges and dipole moments of the oxygen atoms of aluminophosphate sieves
14. Theoretical analysis of the synergism in the dielectric strength for SF6/CF4 mixtures.
15. Approximation of Mulliken charges for the silicon atoms of all-siliceous zeolites
16. Topological analysis of proteins as derived from medium and high resolution electron density: applications to electrostatic properties
17. Monte Carlo Simulations of Water Interaction with a Ferrlerite Type Zeolite Structure
18. Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation
19. Fragment-based prediction of cytochromes P450 2D6 and 1A2 inhibition by recursive partitioning
20. The acidic properties of H-MeAlPO-5 (Me=Si, Ti, or Zr): A periodic density functional study
21. H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation–deprotonation
22. Simple theoretical estimation of the dielectric strength of gases
23. Evaluation of the protein solvent‐accessible surface using reduced representations in terms of critical points of the electron density
24. Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites
25. Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite A framework
26. Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations
27. Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation
28. A reversible monoamine oxidase inhibitor, Toloxatone: comparison of its physicochemical properties with those of other inhibitors including Brofaromine, Harmine, R40519 and Moclobemide
29. Molecular dynamics studies of sorbates in zeolites: water in ferrierite
30. KEMIT: a PHIGS-based molecular modeling program
31. Electric field convergence versus atomic basis sets in all-siliceous zeolites.
32. H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation–deprotonation
33. Interactive crystal packing using the PHIGS standard
34. Interaction of K+ ion with the solvated gramicidin A transmembrane channel
35. Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation
36. Electron spin density distribution in the CO+, CO2− and O2− radicals as a function of geometry
37. Water structure in the Gramicidin A transmembrane channel
38. Molecular structure of two gastrokinetic compounds, cisapride and R53757: comparison with dopaminergic D2 antagonists
39. The calculation of NMR spin-spin coupling constants using standard LCAO-SCF-MO methods
40. Electron spin density distribution in the CO +, CO 2− and O 2− radicals as a function of geometry
41. Storing, retrieving, and analyzing experimental catalyticdata with the help of artificial intelligence methods
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