From owner-chemistry@ccl.net Sun Oct 2 11:56:01 2011 From: "=?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= hayak[-]ariel.ac.il" To: CCL Subject: CCL:G: catalysis on metallic nanoparticles Message-Id: <-45565-111002032828-8595-gb9EHjL0WCtMD5NZ66Sw1w(~)server.ccl.net> X-Original-From: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= Content-class: urn:content-classes:message Content-Type: multipart/mixed; boundary="----_=_NextPart_001_01CC80D4.DB9EE7B6" Date: Sun, 2 Oct 2011 09:27:58 +0200 MIME-Version: 1.0 Sent to CCL by: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= [hayak{=}ariel.ac.il] This is a multi-part message in MIME format. ------_=_NextPart_001_01CC80D4.DB9EE7B6 Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable thank you =20 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 =20 ________________________________ =EE=E0=FA: owner-chemistry+hayak=3D=3Dariel.ac.il()ccl.net =E1=F9=ED = CySilicoTech zeinalip . gmail.com =F0=F9=EC=E7: =E1 26/09/2011 08:03 =E0=EC: =E7=E9=E4 =F7=E5=F8=F0=E5=E5=E9=F5 - =E3=F8/Haya Kornweitz - Dr' =F0=E5=F9=E0: CCL:G: catalysis on metallic nanoparticles Hello Haya, =20 Take a look at =20 =20 Constantinos D. Zeinalipour-Yazdi and Angelos M. Efstathiou, =93The = preadsorbed water-mediated mechanism of the Water-Gas Shift reaction=94, = J. Phys. Chem. C 112, 19030-19039,2008=20 =20 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=92t 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. =20 Best regards, Constantinos. =20 Constantinos D. Zeinalipour, Ph.D. =20 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 =20 > from molecules to innovative materials =20 =20 =20 =20 > From: owner-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net = [mailto:owner-chemistry+zeinalip=3D=3Ducy.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.=20 Subject: CCL:G: catalysis on metallic nanoparticles =20 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 = > wrote: Sent to CCL by: "Haya Kornweitz" [hayak[]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. -=3D This is automatically added to each message by the mailing script = =3D-
= or use:E-mail to administrators: CHEMISTRY-REQUEST^ccl.net = or usehttp://www.ccl.net/chemistry/sub_unsub.shtml= =20