Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study-Reference-Cited by-同舟云学术

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

Published:2010-08-02 Issue:33 Volume:132 Page:11525-11538
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Hansen Niels¹,Kerber Torsten¹,Sauer Joachim¹,Bell Alexis T.¹,Keil Frerich J.¹

Affiliation:

1. Department of Chemical Engineering, Hamburg University of Technology, D-21073 Hamburg, Germany, Institut für Chemie, Humboldt-Universität zu Berlin, D-10099 Berlin, Germany, and Department of Chemical Engineering, University of California, Berkeley, California 94720-1462

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja102261m

Reference82 articles.

1. Catalytic Applications of Zeolites in Chemical Industry

2. Impact of Zeolites on the Petroleum and Petrochemical Industry

3. Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

4. Describing the Diffusion of Guest Molecules Inside Porous Structures

5. Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

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