Molecular simulations on Zeolites to Understand Their Behaviour as Catalysts.

Introduction to zeolite modeling.

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

Introduction to Zeolite Modeling

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

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

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

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

Extending and simplifying the electonegativity equalization method.

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

On the remarkable behavior of zeolite Beta in acid catalysis

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

A computational study on zeolite mcm-22