- 10600 J. Phys. Chem. 1995,99, 10600-10608 Transport Theory for Cationic Zeolites: Diffusion of Benzene in Na-Y
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- pubs.acs.org/cm Published on Web 12/04/2009 r 2009 American Chemical Society 130 Chem. Mater. 2010, 22, 130142
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- Computer Physics Communications 175 (2006) 473481 www.elsevier.com/locate/cpc
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- 1 / V O L . 4 , N O . 3 I S S N 1 4 3 0 -4 1 7 1 T H E C H E M I C A L E D U C A T O R h t t p : / / j o u r n a l s . s p r i n g e r -n y . c o m / c h e d r
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- This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
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- This article was downloaded by:[Jorge, Miguel] On: 23 January 2007
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- Journal of Membrane Science 325 (2008) 413419 Contents lists available at ScienceDirect