Bv

B van de Graaf

11 records found

Molecular dynamics simulation of ethene adsorption, polarization and diffusion in three kinds of zeolites

Introduction to Zeolite Modeling

As-synthesized ITQ-1, the all-silica analog of MCM-22(P): ordered, disordered or something in between?

Delft molecular mechanics study on the structures of monoclinic MFI and H(A1) ZSM-5

Delft molecular mechanical study of the adsorption of ethylene and benzene.

Molecular dynamics simulations of ethene diffusion in orthorhombie and monoclinic MFI.

Extending and simplifying the electonegativity equalization method.

Optimization of the molecular mechanics force field for clays and investigation on their structures and properties.

Molecular mechanics calculations on the N, N-diethyl-3,5-dimethylpiperidinium ions in MEL and MFI

Molecular mechanics studies of TBA and TPA in MEL and MFI

A combination of the Monte Carlo Method and molecular Mechanics Calculations: A novel way to study the Ti(IV) Distribution in Titanium Silicalite-1