CCL:G: catalysis on metallic nanoparticles

thank you
 Dr. Haya Kornweitz
 Department of Biological Chemistry
 Ariel University Center  In Samaria
 P.O.B. 3, Ariel 44837
 ISRAEL
 Tel. +972-3-9066347
 Tel.(home) +972-2-9973630
 Cel. 054-5372630
 FAX(home): +972-2-9709032
 e-mail: hayak()ariel.ac.il <mailto:asya()yosh.ac.il>
 ________________________________
 מאת: owner-chemistry+hayak==ariel.ac.il()ccl.net
 בשם CySilicoTech zeinalip . gmail.com
 נשלח: ב 26/09/2011 08:03
 אל: חיה
 קורנוויץ - דר/Haya
 Kornweitz - Dr'
 נושא: CCL:G: catalysis on metallic nanoparticles
 Hello Haya,
 Take a look at
 Constantinos D. Zeinalipour-Yazdi and Angelos M. Efstathiou, “The
 preadsorbed water-mediated mechanism of the Water-Gas Shift reaction”, J.
 Phys. Chem. C 112, 19030-19039,2008
 where we have used DFT to find the reaction mechanism of the water-gas shift
 reaction on a rhodium nanocluster. The nanocluster was tetra-atomic, so if you
 don’t have access to supercomputing time I would not attempt to perform
 calculations on a larger metal cluster. If you have any questions let me know.
 Best regards, Constantinos.
 Constantinos D. Zeinalipour, Ph.D.
 C. CySilicoTech Research Limited
 64 Kronou Street, Strovolos
 2048 Nicosia, Cyprus.
 tel: +357-22-105580
 fax: +357-22-331995
 e-mail: zeinalip/a\insilicotech.com
 url: http://www.insilicotech.com
 > from molecules to innovative materials
 > From: owner-chemistry+zeinalip==ucy.ac.cy/a\ccl.net [mailto:owner-chemistry+zeinalip==ucy.ac.cy/a\ccl.net] On Behalf Of Sergio
 Manzetti sergio.manzetti,,gmail.com
 Sent: 25 September 2011 23:14
 To: Zeinalipour-Yazdi, Constantinos D.
 Subject: CCL:G: catalysis on metallic nanoparticles
 Hi Haya.
 You should prepare a lattice of metal ions in Gaussian, find the relaxed state
 using MP-methods, then perform calculations of the reactions with and without
 the lattice using Gaussian by B3LYP/HF. The results can be quite interesting!
 Good luck!
 Best wishes
 Sergio
 On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz hayak|ariel.ac.il <http://ariel.ac.il/>;
 <owner-chemistry^ccl.net <mailto:owner-chemistry%5eccl.net> > wrote:
 Sent to CCL by: "Haya  Kornweitz" [hayak[]ariel.ac.il <http://ariel.ac.il/>; ]
 Dear CCL Subscribers
 Can someone recommend a program for calculating catalysis on metallic
 nano-particles?
 The interaction with the surface should be QM.
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