From owner-chemistry@ccl.net Thu Jul 4 13:58:21 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA13856; Thu, 4 Jul 1996 13:56:10 -0400 (EDT) Received: from lofre for dqupbb0@PS.UIB.ES by bedrock.ccl.net (8.7.5/950822.1) id NAA24609; Thu, 4 Jul 1996 13:55:57 -0400 (EDT) X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Thu, 4 Jul 1996 19:55:05 UTC+0100 Date: Thu, 4 Jul 1996 19:55:05 UTC+0100 X400-Originator: dqupbb0@PS.UIB.ES X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;960704195505] Content-Identifier: 704 From: Pablo Ballester To: Message-ID: <704*dqupbb0@PS.UIB.ES> Subject: unit cell program MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Dear CCL members, I will like to know if someone is aware of a program able to generate a unit cell from X-ray data (internal coordinates, a b c values, angles , number o f molecules per unit cell etc.) that is, drawing a box representing this cell a nd also the molecules inside it. I will summarize to the net if there is interes t. Please e-mail me directly. Pablo Ballester +++++++++++++++++++++++++++++++++++++++++ + Pablo Ballester, Associate Professor + + Universitat de les Illes Balears + + Departamento de Quimica + + 07071-Palma de Mallorca, SPAIN + + phone: 34 71 173265 + + fax: 34 71 173426 + + E-mail: dqupbb0@ps.uib.es + +++++++++++++++++++++++++++++++++++++++++ From kallies@serv.chem.uni-potsdam.de Thu Jul 4 15:34:03 1996 Received: from mail-buffer.sbu.ac.uk for kallies@serv.chem.uni-potsdam.de by www.ccl.net (8.7.5/950822.1) id OAA13950; Thu, 4 Jul 1996 14:15:38 -0400 (EDT) Received: from psb.sbu.ac.uk (psb.sbu.ac.uk [136.148.1.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with SMTP id TAA14255; Thu, 4 Jul 1996 19:08:41 +0100 (BST) Received: by vax.sbu.ac.uk (MX V4.2 VAX) with SITE; Thu, 04 Jul 1996 19:15:26 BST Received: from www.ccl.net by psb.sbu.ac.uk (MX V4.2 VAX) with SMTP; Tue, 28 May 1996 12:09:31 BST Received: for chemistry-request@www.ccl.net by www.ccl.net (8.7.5/950822.1) id GAA15261; Tue, 28 May 1996 06:47:50 -0400 (EDT) Received: from hp.rz.uni-potsdam.de for kallies@serv.chem.uni-potsdam.de by www.ccl.net (8.7.5/950822.1) id GAA15248; Tue, 28 May 1996 06:47:11 -0400 (EDT) Received: from serv.chem.uni-potsdam.de by hp.rz.uni-potsdam.de with SMTP (1.37.109.10G/16.2) id AA147940342; Tue, 28 May 1996 09:59:02 +0200 Received: from pch10.chem.uni-potsdam.de by serv.chem.uni-potsdam.de (AIX 3.2/UCB 5.64/4.03) id AA19368; Tue, 28 May 1996 10:00:24 +0100 Date: Tue, 28 May 1996 10:00:24 +0100 Message-ID: <9605280900.AA19368@serv.chem.uni-potsdam.de> To: csilmt12@area.ba.cnr.it From: "B. Kallies" Subject: CCL:autoprotolysis constant of alcohols CC: chemistry@www.ccl.net Dear Dr. Trotta, Christian Reichardt collected some pK(auto) for amphiprotic solvents in "Solvents and Solvent Effects in Organic Chemistry" 2nd. ed., VCH 1990, p. 431 ff. There will be found for 2 ROH =3D R(OH)2(+) + RO(-) Solvent R pK(auto) at 25=B0C ----------------------------------------- Methanol CH3 17.20 Ethanol C2H5 18.88 1-Propanol C3H7 19.43 1-Butanol C4H9 21.56 1-Pentanol C5H11 20.65 and some others. Original references and some other original literature citations are given, too. Yours sincerely B. Kallies --------------------------------------------------- DC Bernd Kallies Institut fuer Physikalische und Theoretische Chemie Universitaet Potsdam Am Neuen Palais 10 14469 Potsdam GERMANY e-mail: kallies@serv.chem.uni-potsdam.de Fax: ++49 / 0331 977 1315 --------------------------------------------------- -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: kallies@serv.chem.uni-potsdam.de -- Original Sender From: Address: kallies@serv.chem.uni-potsdam.de CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From wschnei2@ford.com Thu Jul 4 18:58:23 1996 Received: from mail-buffer.sbu.ac.uk for wschnei2@ford.com by www.ccl.net (8.7.5/950822.1) id SAA14822; Thu, 4 Jul 1996 18:11:19 -0400 (EDT) Received: from psb.sbu.ac.uk (psb.sbu.ac.uk [136.148.1.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with SMTP id XAA18480; Thu, 4 Jul 1996 23:04:28 +0100 (BST) Received: by vax.sbu.ac.uk (MX V4.2 VAX) with SITE; Thu, 04 Jul 1996 23:11:14 BST Received: from mail-buffer.sbu.ac.uk by psb.sbu.ac.uk (MX V4.2 VAX) with SMTP; Tue, 25 Jun 1996 22:33:10 BST Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with ESMTP id WAA01424 for ; Tue, 25 Jun 1996 22:28:04 +0100 (BST) Received: for chemistry-request@www.ccl.net by www.ccl.net (8.7.5/950822.1) id RAA21479; Tue, 25 Jun 1996 17:03:33 -0400 (EDT) Received: from internet-mail.ford.com for wschnei2@ford.com by www.ccl.net (8.7.5/950822.1) id QAA21211; Tue, 25 Jun 1996 16:01:29 -0400 (EDT) Received: by internet-mail.ford.com id AA23837 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Tue, 25 Jun 1996 15:58:16 -0400 Message-ID: <199606251958.AA23837@internet-mail.ford.com> Received: by internet-mail.ford.com (Protected-side Proxy Mail Agent-1); Tue, 25 Jun 1996 15:58:16 -0400 Date: Tue, 25 Jun 1996 16:01:02 -0400 From: "William F. Schneider" To: CHEMISTRY@www.ccl.net CC: jba@uiuc.edu Subject: CCL:post-doc position available Dear Colleague, Please pass on the following job posting to any interested students. Thank you very much! Best wishes, Jim Adams Postdoc Opening for Computational Quantum Chemist We have an opening for a postdoc to carry out DFT calculations of automotive exhaust gases (CO, NOx, hydrocarbons) interacting with catalysts (especially Cu-ZSM5) under lean-burn (excess oxygen) conditions. This work will involve a close interaction with Ford researchers. Applicants should have a strong understanding of computational quantum mechanics, a strong understanding of modelling chemical reactions, and an interest in teamwork and helping supervise graduate students. This will be a 1-year position, renewable for up to 3 years. Send a resume to Jim Adams, Un. of Illinois, Dept. of Materials Science and Engineering, 105 S. Goodwin, Urbana, IL, 61801, or email jba@uiuc.edu -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: wschnei2@ford.com -- Original Sender From: Address: wschnei2@ford.com CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From P.C.H.Mitchell@reading.ac.uk Thu Jul 4 18:58:33 1996 Received: from mail-buffer.sbu.ac.uk for P.C.H.Mitchell@reading.ac.uk by www.ccl.net (8.7.5/950822.1) id SAA14929; Thu, 4 Jul 1996 18:42:40 -0400 (EDT) Received: from psb.sbu.ac.uk (psb.sbu.ac.uk [136.148.1.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with SMTP id XAA19118; Thu, 4 Jul 1996 23:35:47 +0100 (BST) Received: by vax.sbu.ac.uk (MX V4.2 VAX) with SITE; Thu, 04 Jul 1996 23:42:32 BST Received: from mail-buffer.sbu.ac.uk by psb.sbu.ac.uk (MX V4.2 VAX) with SMTP; Wed, 26 Jun 1996 13:16:37 BST Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with ESMTP id NAA06640 for ; Wed, 26 Jun 1996 13:10:57 +0100 (BST) Received: for chemistry-request@www.ccl.net by www.ccl.net (8.7.5/950822.1) id HAA24288; Wed, 26 Jun 1996 07:59:12 -0400 (EDT) Received: from mail0.reading.ac.uk for P.C.H.Mitchell@reading.ac.uk by www.ccl.net (8.7.5/950822.1) id HAA24113; Wed, 26 Jun 1996 07:00:48 -0400 (EDT) Received: from scsg1.rdg.ac.uk (actually host scsg1) by sums2.rdg.ac.uk with ESMTP; Wed, 26 Jun 1996 11:59:52 +0100 Received: by scsg1.rdg.ac.uk (8.7.5/8.7.3) id LAA07536; Wed, 26 Jun 1996 11:59:12 +0100 (BST) Date: Wed, 26 Jun 1996 11:59:11 +0100 (BST) From: Philip Mitchell To: chemistry@www.ccl.net, chemistry@www.ccl.net, chemistry@ccl.net CC: "Dr Philip C.H. Mitchell" Subject: CCL:Computer Modelling of Inorganic Chemicals: Dec 18 96 London Message-ID: Royal Society of Chemistry - Industrial Inorganic Chemicals Group ----------------------------------------------------------------- One-day London Meeting Computer Modelling Inorganic Chemicals Wednesday December 18 1996 Scientific Societies Lecture Theatre The meeting with invited speakers from academia and industry will focus on how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals. Opportunity for submitted contributions. Proceedings will be published. A number of leading research workers in the area of computer modelling of inorganic materials have already accepted invitations to present papers. In addition I would welcome submitted papers on the application of computer modelling in these areas: catalysts for stereospecific synthesis, fast ion conductors, chemical vapour deposition, glasses and ceramics, photocatalysts, corrosion inhibitors. The full programme will be available shortly. Further information: Dr Philip Mitchell, Department of Chemistry, University of Reading, Reading RG6 6AD, UK (email p.c.h.mitchell@reading.ac.uk) Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading, Whiteknights, Reading RG6 2AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 1734 875123 x7448 or x6591 (secretary) Fax: +44 (0) 1734 311610 -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: P.C.H.Mitchell@reading.ac.uk -- Original Sender From: Address: P.C.H.Mitchell@reading.ac.uk CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From owner-chemistry@ccl.net Thu Jul 4 18:58:38 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id SAA14933; Thu, 4 Jul 1996 18:42:44 -0400 (EDT) Received: from mail-buffer.sbu.ac.uk for P.C.H.Mitchell@reading.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id SAA26336; Thu, 4 Jul 1996 18:42:44 -0400 (EDT) Received: from psb.sbu.ac.uk (psb.sbu.ac.uk [136.148.1.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with SMTP id XAA19118; Thu, 4 Jul 1996 23:35:47 +0100 (BST) Received: by vax.sbu.ac.uk (MX V4.2 VAX) with SITE; Thu, 04 Jul 1996 23:42:32 BST Received: from mail-buffer.sbu.ac.uk by psb.sbu.ac.uk (MX V4.2 VAX) with SMTP; Wed, 26 Jun 1996 13:16:37 BST Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by mail-buffer.sbu.ac.uk (8.7.4/8.7.3) with ESMTP id NAA06640 for ; Wed, 26 Jun 1996 13:10:57 +0100 (BST) Received: for chemistry-request@www.ccl.net by www.ccl.net (8.7.5/950822.1) id HAA24288; Wed, 26 Jun 1996 07:59:12 -0400 (EDT) Received: from mail0.reading.ac.uk for P.C.H.Mitchell@reading.ac.uk by www.ccl.net (8.7.5/950822.1) id HAA24113; Wed, 26 Jun 1996 07:00:48 -0400 (EDT) Received: from scsg1.rdg.ac.uk (actually host scsg1) by sums2.rdg.ac.uk with ESMTP; Wed, 26 Jun 1996 11:59:52 +0100 Received: by scsg1.rdg.ac.uk (8.7.5/8.7.3) id LAA07536; Wed, 26 Jun 1996 11:59:12 +0100 (BST) Date: Wed, 26 Jun 1996 11:59:11 +0100 (BST) From: Philip Mitchell To: chemistry@www.ccl.net, chemistry@www.ccl.net, chemistry@ccl.net CC: "Dr Philip C.H. Mitchell" Subject: CCL:Computer Modelling of Inorganic Chemicals: Dec 18 96 London Message-ID: Royal Society of Chemistry - Industrial Inorganic Chemicals Group ----------------------------------------------------------------- One-day London Meeting Computer Modelling Inorganic Chemicals Wednesday December 18 1996 Scientific Societies Lecture Theatre The meeting with invited speakers from academia and industry will focus on how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals. Opportunity for submitted contributions. Proceedings will be published. A number of leading research workers in the area of computer modelling of inorganic materials have already accepted invitations to present papers. In addition I would welcome submitted papers on the application of computer modelling in these areas: catalysts for stereospecific synthesis, fast ion conductors, chemical vapour deposition, glasses and ceramics, photocatalysts, corrosion inhibitors. The full programme will be available shortly. Further information: Dr Philip Mitchell, Department of Chemistry, University of Reading, Reading RG6 6AD, UK (email p.c.h.mitchell@reading.ac.uk) Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading, Whiteknights, Reading RG6 2AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 1734 875123 x7448 or x6591 (secretary) Fax: +44 (0) 1734 311610 -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: P.C.H.Mitchell@reading.ac.uk -- Original Sender From: Address: P.C.H.Mitchell@reading.ac.uk CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html