From owner-chemistry@ccl.net Fri Jul 8 03:11:01 2011 From: "Olasunkanmi Lukman Olawale walecomuk#,#yahoo.co.uk" To: CCL Subject: CCL:G: thermodynamic data for transition metal ions Message-Id: <-45051-110708025052-6188-cGGj1xLM/NMeE68txuzLNg[a]server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="0-1355670083-1310107842=:77315" Date: Fri, 8 Jul 2011 07:50:42 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk(~)yahoo.co.uk] --0-1355670083-1310107842=:77315 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Thank you Dr. Golab. I will try your suggestions.=0A=0A Olasunkanmi Lukman = Olawale=0A________________________________=0ACurrent Address:=0ADepartment = of Chemistry,=0AObafemi Awolowo University,=0AIle-Ife, Osun State.=0ANigeri= a.=0A=0A+234-0-80-52401564 Or +234-0-80-67161091=0A________________________= ________=0A =0A=0A=0A=0A=0A________________________________=0AFrom: joseph.= golab##ineos.com =0ATo: "Olasunkanmi, Olawale Lukm= an " =0ASent: Thu, 7 July, 2011 11:47:48=0AS= ubject: CCL:G: thermodynamic data for transition metal ions=0A=0AHi Dr Olaw= ale: =0A=0AThe computational chemistry programs Gaussian, GAMESS, or NWCHEM= are capable of =0Acalculating the data you are requesting ... whether for = the cations or the =0Avarious compounds the cations are contained in. =0A= =0A=0AThere are also several papers in the (recent =3D post 1995) literatur= e which =0Asummarize some of these data. I don't know of any good books (l= ike CRC or TRC) =0Afor these systems. =0A=0A=0ARegards, =0A=0AJoe =0A_____= ______________________ =0AJoseph T. Golab, PhD =0AMolecular Modeling & Si= mulation Scientist =0ASenior Research Associate =0AINEOS Technologies, Nit= riles R&D =0APhone: +1 (630) 420-5063 =0ACell: +1 (630) 336-0063 =0AEma= il: Joseph.Golab_at_ineos.com =0A=0A=0A=0A=0AFrom: "Olasunkanmi Luk= man Olawale walecomuk%a%yahoo.co.uk" =0A =0A=0ATo= : Joseph Golab/US/TECHNOLOGIES/INEOS~~INEOS =0ADate: 07/07/20= 11 12:08 PM =0ASubject: CCL: thermodynamic data for transition metal= ions =0ASent by: owner-chemistry+joseph.golab=3D=3Dinnovene.com~~cc= l.net =0A________________________________=0A =0A=0A=0AHello everyone, =0ACa= n you please refer me to a source where I can get the thermodynamic data (H= , =0AS, Heat of formation etc.) for transition metal ions (e.g. Ni2+, Pt2+,= Pd2+, =0AFe2+, Ru2+, etc.). Thank you in anticipation of your contribution= .=0A =0AOlasunkanmi Lukman Olawale=0A =0A________________________________= =0ACurrent Address:=0ADepartment of Chemistry,=0AObafemi Awolowo University= ,=0AIle-Ife, Osun State.=0ANigeria. =0A+234-0-80-52401564 Or +234-0-80-6716= 1091=0A =0A________________________________ --0-1355670083-1310107842=:77315 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Thank you Dr. Golab. I will try your suggestions.

&nbs= p;

Olasunkan= mi Lukman Olawale

Current Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Osun State.
Nigeria.

+234-0-80-52401= 564 Or +234-0-80-67161091

From: jose= ph.golab##ineos.com <owner-chemistry-*-ccl.net>
To: "Olasunkanmi, Olawale Lukman " <= ;walecomuk-*-yahoo.co.uk>
Sent: Thu, 7 July, 2011 11:47:48
Subject: CCL:G: thermodynamic data for transition metal ions<= br>
Hi Dr Olawale:=0A
=0A
The computational chemistry programs=0AGaussian, GAMESS, or= NWCHEM are capable of calculating the data you are=0Arequesting ... whethe= r for the cations or the various compounds the cations=0Aare contained in. = =0A
=0A
There are also se= veral papers in the=0A(recent =3D post 1995) literature which summarize som= e of these data. I=0Adon't know of any good books (like CRC or TRC) f= or these systems.=0A
=0A
= Regards, =0A
=0A
Joe=0A
___________= ________________ =0A
Joseph= T. Golab, PhD =0A
Molecula= r Modeling & Simulation=0AScientist =0A
Senior Research Associate=0A
INEOS Technologies, Nitriles R&D=0A=0A
Phone: +1 (630) 420-5063 =0A
<= font size=3D"2" face=3D"Courier New">Cell: +1 (630) 336-0063 = =0A
Email: Joseph.Golab_at_ineos.c= om =0A
=0A
=0A
=0A
=0A
From: =0A "Olasunkanmi Lukman=0AOlawale walecomuk%a%yaho= o.co.uk" <owner-chemistry~~ccl.net>=0A
To: =0A = Joseph Golab/US/TECHNOLOGIES/INEOS~~IN= EOS=0A
Dat= e: =0A 07/07/2011 12:08 PM=0A
Subject: =0A CCL: thermodynamic=0Adata for transition metal ions<= /font>=0A
Sent by= : =0A = owner-chemistry+joseph.golab=3D=3Dinnovene.com~~ccl.net=0A
=0A=0A
=0A
=0A
H= ello everyone,=0A
Can you please = refer me to a source where=0AI can get the thermodynamic data (H, S, Heat o= f formation etc.) for transition=0Ametal ions (e.g. Ni2+, Pt2+, Pd2+, Fe2+,= Ru2+, etc.). Thank you in anticipation=0Aof your contribution.
=0A =0A
Olasunkanmi = Lukman Olawale
=0A=0A<= hr>Current Address:
=0ADepartment of Chemistry,<= br>=0AObafemi Awolowo University,
=0AIle-Ife, Osun State.
=0ANigeria.= =0A
+234-0-80-52401564=0AOr +234-0-80-67161091
=0A=0A
=0A

=0A

--0-1355670083-1310107842=:77315-- From owner-chemistry@ccl.net Fri Jul 8 10:59:00 2011 From: "Vincent Le Guilloux vincent.le-guilloux,,univ-orleans.fr" To: CCL Subject: CCL: Screening Assistant 2 Message-Id: <-45052-110708105700-17750-FZFXbLoEprKep67wtBFVjw,server.ccl.net> X-Original-From: "Vincent Le Guilloux" Date: Fri, 8 Jul 2011 10:56:56 -0400 Sent to CCL by: "Vincent Le Guilloux" [vincent.le-guilloux.:.univ-orleans.fr] Dear all, We are happy to announce the first public release of Screening Assistant 2 (SA2). http://sa2.sourceforge.net/ SA2 is a free and open-source desktop software dedicated to store and manage chemical libraries in a local or network-accessible MySQL database, and perform various analysis using simple and advanced chemoinformatics methods. The software is developed at the Institute of Organic and Analytical Chemistry (UMR CNRS 2708, University of Orlans, France). The full documentation, including all installation instructions, and a quick-start guide is also available online or for download on the official website. Note that this release is labeled as a beta version, although it is probably closer to a stable release candidate. Feedbacks (good and bad!) and new ideas (only the good ones :)) are of course welcomed! Enjoy!