Proton transfer in zeolites: a comparison between cluster and crystal calculations-Reference-Cited by-同舟云学术

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Proton transfer in zeolites: a comparison between cluster and crystal calculations

Published:1994-07-01 Issue:4 Volume:2 Page:921-932
ISSN:0965-0393
Container-title:Modelling and Simulation in Materials Science and Engineering
language:
Short-container-title:Modelling Simul. Mater. Sci. Eng.

Author:

Teunissen E H,Roetti C,Pisani C,Man A J M de,Jansen A P J,Orlando R,Santen R A van,Dovesi R

Publisher

IOP Publishing

Subject

Computer Science Applications,Mechanics of Materials,Condensed Matter Physics,General Materials Science,Modelling and Simulation

Reference26 articles.

1. Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study

2. Computational studies of acid sites in ZSM 5: dependence on cluster size

3. Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects

4. Simulation of Hydroxyl Groups in ZSM-5 Zeolites

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1. Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids;ACS Catalysis;2017-10-03

2. Solid Acid Catalysis, Theory and Reaction Mechanisms;Modern Heterogeneous Catalysis;2017-02-24

3. Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study;Journal of Non-Crystalline Solids;2016-11

4. Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction;Chemical Physics Letters;2010-01

5. The effect of framework organic moieties on the acidity of zeolites: A DFT study;Journal of Molecular Catalysis A: Chemical;2007-02

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