Introduction to zeolite modeling.

Molecular simulations on Zeolites to Understand Their Behaviour as Catalysts.

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

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

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

Extending and simplifying the electonegativity equalization method.

On the remarkable behavior of zeolite Beta in acid catalysis

Molecular mechanics calculations on the N, N-diethyl-3,5-dimethylpiperidinium ions 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

A computational study on zeolite mcm-22