From owner-chemistry@ccl.net Wed Nov 23 16:35:01 2016 From: "Henrique C. S. Junior henriquecsj---gmail.com" To: CCL Subject: CCL: Best softwares for surface reactions Message-Id: <-52510-161123162744-25288-ENKdF419rSl6v3oblDsgsw[a]server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_CY4PR14MB139756D6E46F1CA69F93847EBFB70CY4PR14MB1397namp_" Date: Wed, 23 Nov 2016 13:27:39 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj-#-gmail.com] --_000_CY4PR14MB139756D6E46F1CA69F93847EBFB70CY4PR14MB1397namp_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear colleagues, how are you? Very soon I'll start performing some experiments about chemical reactions o= n a gold surface. That is my first time dealing with such scenario and that= is why I'd like to ask your opinions: ** What are good (free) softwares to work this kind of system? ** Are there good options to design such systems? Virtual NanoLab is a good= choice? ** Could you recommend some literature about this topic? Thank you in advance. ---------- Henrique C. S. Junior Mestre em Qu=EDmica Inorg=E2nica - UFRRJ Qu=EDmico Industrial - UFRRJ Centro de Processamento de Dados - PMP --_000_CY4PR14MB139756D6E46F1CA69F93847EBFB70CY4PR14MB1397namp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear colleagues, how are you?

Very soon I'll start performing some experiments about chemical reaction= s on a gold surface. That is my first time dealing with such scenario and t= hat is why I'd like to ask your opinions:

** What are good (free) softwares to work this kind of system?

** Are there good options to design such systems? Virtual NanoLab is a g= ood choice?

** Could you recommend some literature about this topic?


Thank you in advance.


----------
Henrique C. = S. Junior
Mestre em = Qu=EDmica Inorg=E2nica - UFRRJ
= Qu=EDmico Industrial - UFRRJ
Centro de = Processamento de Dados - PMP
--_000_CY4PR14MB139756D6E46F1CA69F93847EBFB70CY4PR14MB1397namp_-- From owner-chemistry@ccl.net Wed Nov 23 19:11:01 2016 From: "C sar A. Urbina-Blanco c.alejandro.ub(-)gmail.com" To: CCL Subject: CCL:G: Gaussian and Gaussview Error Message-Id: <-52511-161123175257-668-/582HXYGMUKxcsGvhvtpsw*o*server.ccl.net> X-Original-From: "C sar A. Urbina-Blanco" Date: Wed, 23 Nov 2016 17:52:56 -0500 Sent to CCL by: "C sar A. Urbina-Blanco" [c.alejandro.ub-,-gmail.com] Dear all, I recently started doing calculations trying to simulate NMRs using Gaussian and I am having trouble visualising the results with Gaussview. Even if Gaussian says that the calculation was terminated normally, when I try open the file with Gaussview it gives me the following error. CConnectionGloG::Parse_GLOG() Failure reading NMR data Line Number 854 Do you know how can I solve this problem? I am using Gaussview 4.1 and Gaussian 9 D.1. I would also like to ask your professional opinion regarding upgrading to Gaussian 9 E.1 and Gaussview 5. I know that some bugs have been fixed in the latest upgrades but is it worth it? Best regards Dr. Cesar A. Urbina-Blanco