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International Journal of Molecular Sciences, Volume 3, Issue 4

April 2002 - 12 articles

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Article

15 Citations

9,834 Views

10 Pages

Nature of Copper Active Sites in CuZSM-5: Theory and Experiment

Ewa Broclawik,
Jerzy Datka,
Barbara Gil and
Pawel Kozyra

Int. J. Mol. Sci.2002, 3(4), 435-444;https://doi.org/10.3390/i3040435

25 April 2002

We report here a concise resume reporting the way of constructing the model of an active site composed of transition metal cation exchanged in zeolites. The main goal was to devise the model of CuZSM-5 capable of describing geometrical and electronic...

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Article

84 Citations

13,506 Views

14 Pages

The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study

K. R. S. Chandrakumar and
Sourav Pal

Int. J. Mol. Sci.2002, 3(4), 324-337;https://doi.org/10.3390/i3040324

25 April 2002

In this present paper, we have made an attempt to explain the theoretical basis for the empirical hardness/softness concepts to address the reactivity of molecular complexes in a semi-quantitative way within the framework of density functional theory...

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Int. J. Mol. Sci. - ISSN 1422-0067

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