Molecular simulations on Zeolites to Understand Their Behaviour as Catalysts.

Introduction to zeolite modeling.

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

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

Introduction to Zeolite Modeling

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

Single crystal structure analysis of a microcrystal of ZSM-11 using synchrotron X-ray data

Extending and simplifying the electonegativity equalization method.

Computational chemistry approaches to zeolite frameworks and their interactions with structure directing agents.

On the remarkable behavior of zeolite Beta in acid catalysis

A computational study on zeolite mcm-22

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

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