Molecular simulations on Zeolites to Understand Their Behaviour as Catalysts.

Introduction to zeolite modeling.

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?

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

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.

A computational study on zeolite mcm-22

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