Effects of the Aluminum Content of a Zeolite Framework: A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment-Reference-Cited by-同舟云学术

Effects of the Aluminum Content of a Zeolite Framework: A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment

Published:2005-04-19 Issue:3 Volume:1 Page:459-471
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ivanova Shor Elena A.¹,Shor Alexei M.¹,Nasluzov Vladimir A.¹,Vayssilov Georgi N.¹,Rösch Notker¹

Affiliation:

1. Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation, Faculty of Chemistry, University of Sofia, 1126 Sofia, Bulgaria, and Department Chemie, Technische Universität München, 85747 Garching, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct049910n

Reference42 articles.

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3. Acidic properties of [Al], [Ga] and [Fe] isomorphously substituted zeolites. Density functional model cluster study of the complexes with a probe CO molecule

4. Rösch, N.; Vayssilov, G. N.; Neyman, K. M. InHost−Guest-SystemsBased on Nanoporous Crystals; Laeri, F., Schüth, F., Simon, U., Wark, M., Eds.; Wiley-VCH: Weinheim, 2003; pp 339−357.

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