From chemistry-request@server.ccl.net Tue Jul 10 00:32:14 2001 Received: from sesosn01.astrazeneca.com ([212.209.42.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6A4WE530201 for ; Tue, 10 Jul 2001 00:32:14 -0400 Received: from sesosn11.seso.astrazeneca.net (sesosn11.seso.astrazeneca.net [192.168.199.18]) by sesosn01.astrazeneca.com (8.9.3/8.9.3.DEF) with ESMTP id GAA12356 for ; Tue, 10 Jul 2001 06:32:12 +0200 (MET DST) From: parthiban.srinivasan@astrazeneca.com Received: from sesosn21.seso.astrazeneca.net (sesosn21.seso.astrazeneca.net [192.71.145.181]) by sesosn11.seso.astrazeneca.net (8.9.3/8.9.3) with ESMTP id GAA24287 for ; Tue, 10 Jul 2001 06:31:12 +0200 (MET DST) Received: from astra-cdc-x03.seso.astrazeneca.net (astra-cdc-x03.seso.astrazeneca.net [192.71.145.48]) by sesosn21.seso.astrazeneca.net (8.10.1/8.10.1) with ESMTP id f6A4VCu25994 for ; Tue, 10 Jul 2001 06:31:12 +0200 (MET DST) Received: by astra-cdc-x03.seso.astrazeneca.net with Internet Mail Service (5.5.2650.21) id ; Tue, 10 Jul 2001 06:31:12 +0200 Message-ID: To: CHEMISTRY@ccl.net Subject: DNA computing Date: Tue, 10 Jul 2001 06:05:14 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Dear Friends: I would like to get pointers and references on "DNA computing/molecular computation". If there is much interest, I will summarize the replies to the net. Thanks -Parthi From chemistry-request@server.ccl.net Tue Jul 10 05:00:15 2001 Received: from mail-b.bcc.ac.uk ([144.82.100.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6A90E525209 for ; Tue, 10 Jul 2001 05:00:14 -0400 Received: from pat.biochem.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (Mailer) with ESMTP; Tue, 10 Jul 2001 09:59:44 +0100 Received: from bsmir18 (bsmir18 [128.40.46.21]) by pat.biochem.ucl.ac.uk (8.9.3/8.9.3) with SMTP id JAA00400 for ; Tue, 10 Jul 2001 09:59:21 +0100 Date: Tue, 10 Jul 2001 09:59:21 +0100 (BST) From: Irilenia Nobeli X-Sender: nobeli@bsmir18 To: Computational Chemistry List Subject: Re: CCL:DNA computing In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Parthi, You might find the following article (now three years old) very interesting: "Computing with DNA. The manipulation of DNA to solve mathematical problems is redefining what is meant by computation". Adleman, L.M., Scientific American (August 1998), p. 34-41. In there you can find more references and suggested reading... Hope this helps, Irilenia ------------------------------------------------ Irene (Irilenia) Nobeli Biomolecular Structure and Modelling Unit Department of Biochemistry and Molecular Biology University College London Darwin Building Gower Street London WC1E 6BT nobeli@biochem.ucl.ac.uk tel. 020 7679 2171 fax. 020 7679 7193 >>>> It's only eternity...It will pass. - Arkas On Tue, 10 Jul 2001 parthiban.srinivasan@astrazeneca.com wrote: > > Dear Friends:I would like to get pointers and references on > "DNA computing/molecular computation". > If there is much interest, I will summarize the replies to the net. > Thanks > -Parthi > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Tue Jul 10 07:47:56 2001 Received: from hotmail.com ([64.4.17.164]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6ABlu518538 for ; Tue, 10 Jul 2001 07:47:56 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 10 Jul 2001 04:47:50 -0700 Received: from 140.114.45.232 by lw11fd.law11.hotmail.msn.com with HTTP; Tue, 10 Jul 2001 11:47:50 GMT X-Originating-IP: [140.114.45.232] From: "=?big5?B?v+Agqvenuw==?=" To: chemistry@server.ccl.net Subject: Thanks for any useful help Date: Tue, 10 Jul 2001 19:47:50 +0800 Mime-Version: 1.0 Content-Type: text/plain; charset=big5; format=flowed Message-ID: X-OriginalArrivalTime: 10 Jul 2001 11:47:50.0705 (UTC) FILETIME=[259D8A10:01C10936] Hello, I wanna know how to add one additional d functional into D95V basis set for nitrogen. If anyone has any useful sugestion, please e-mail to chlai54@hotmail.com. Thanks a lot in advances!!! Chin-Hung Lai 2001.7.10 _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. From chemistry-request@server.ccl.net Mon Jul 9 19:02:38 2001 Received: from qtp.ufl.edu ([128.227.89.3]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f69N2X526368 for ; Mon, 9 Jul 2001 19:02:33 -0400 Received: from pc1 (pc1 [128.227.192.187]) by qtp.ufl.edu (8.9.1a/8.9.1) with SMTP id TAA13691 for ; Mon, 9 Jul 2001 19:02:41 -0400 (EDT) Message-ID: <08c901c108cb$effd6930$bbc0e380@qtp.ufl.edu> From: "Stefan Fau" To: "CCL - all" Subject: EPR-3 basis set Date: Mon, 9 Jul 2001 19:07:33 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear CCLers, I would like to do some calculations with the EPR-3 basis set, but I did not find the actual contraction coefficients (except for H and C). I tried the Gaussian Basis Set Order Form and mailed Prof. Barone, but he didn't answer (maybe he's on vacation ...). I'd be grateful for any pointer to the EPR-3 basis sets for B, N and O. Alternatively, I know that G98, Rev. A9 has the basis set available, so I wondered if somebody would be kind enough to forward the basis set. The following input should do the trick... Yours, Stefan # scf/EPR-3 gfinput 0 1 n b 1,1.2 o 2,1.1 1,179. ______________________________________________________________________ Dr. Stefan Fau | fau@qtp.ufl.edu Quantum Theory Project | (352) 392-6714 University of Florida Gainesville, FL 32611-8435 From chemistry-request@server.ccl.net Tue Jul 10 06:02:57 2001 Received: from laplace.quimica.ufpr.br ([200.17.215.88]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6AA2t512724 for ; Tue, 10 Jul 2001 06:02:55 -0400 Received: from quimica.ufpr.br (localhost.quimica.ufpr.br [127.0.0.1]) by laplace.quimica.ufpr.br (8.11.3/8.11.1) with ESMTP id f6AA2qc00526 for ; Tue, 10 Jul 2001 07:02:52 -0300 (BRT) (envelope-from edulsa@quimica.ufpr.br) Sender: edulsa@laplace.quimica.ufpr.br Message-ID: <3B4AD2CC.254843D1@quimica.ufpr.br> Date: Tue, 10 Jul 2001 07:02:52 -0300 From: Eduardo X-Mailer: Mozilla 4.76 [en] (X11; U; FreeBSD 4.3-STABLE i386) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: Looking for ionic radius of Vandium (IV) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Listers I would like to thank a lot the several people that help me with yours sugestions for ionic radius database or theoretical discutions. Thanks a lot. Eduardo My original question: > Hi Listers > > Please, where can I find (in digital data bank or press) the ionic > radius of Vanadium (IV)? > > thanks a lot in advance > > yours > > Eduardo > and the replies: from: chaplimf@sbu.ac.uk (Professor Martin Chaplin) Hi try http://barns.ill.fr/dif/icsd/elementr.html martin Professor Martin Chaplin South Bank University Tel: (0) 207 815 7970 FAX: (0) 207 815 7999 http://www.sbu.ac.uk/water/ from: Achim.Lienke@Unilever.com (Achim Lienke) Hi Eduardo, first of all: A ionic radius is not something one can measure but something people believe in. Secondly, I am not aware of a recent publication describing ionic radii and if so, I would be careful whether there are compatible with the believed values for other metals. Thirdly -those believed values orginate from a publication done by Shannon decades ago. There are cited in various inorganic text books such as Huheey but I would recommend the orginal publication because it clearly states the limitations (oxo or fluoro complexes of the relevant metals, some rule of thumbs, crystall structures with experimental errors). It is noteworthy that Shannon did try to extend this list to more covalent complexes like sulfides, but this seemed to be much more troublesome) Much fun Achim from: suresh@info.human.nagoya-u.ac.jp (Suresh C. H.) Dear Eduardo: Please see the article in J. Phys. Chem. A, Vol. 105, p 5940-5944, 2001. yours.....Suresh > from reichertd@mir.wustl.edu (David Reichert) Eduardo, Vanadium(IV) as a six coordinate species has an ionic radius of 0.58. This is from the following reference which you may find useful: Shannon, R. D. Acta Crystallographica, 1976, A32, p. 751 - 767. hope this helps, -david David Reichert, Ph.D. Washington University School of Medicine 510 S. Kingshighway, Campus Box 8225 St Louis, MO 63110 > from mpolley@tripos.com (Mitchell Polley) Dear Eduardo, According to the Revised Nuffield Advanced Book of Data of 1984 the ionic radii of Vanadium ions in a coordination number of 6 are as follows: +2 0.079nm +3 0.064nm +4 0.059nm +5 0.054nm Reportedly taken from: Shannon RD, Prewitt CT; "Effective ionic radii in oxides and fluorides" Acta Crystallographica B25, 1969, p925 Shannon RD, Prewitt CT; "Revised Values of effective ionic radii" Acta Crystallographica B26, 1970, p1046 Pauling; "The nature of the chemical bond and the structure of molecules and crystals" 3rd Ed, Cornell University Press, 1960 ...however these values are obviously a little old so be careful. Regards, Mitchell And the excelent sites send to me by: kresslists@kressworks.com (Jim Kress) http://www.shef.ac.uk/~chem/web-elements/webelements/elements/text/V/radii.h tml jkastanja@dwi.rwth-aachen.de (JATI KASTANJA) http://www.webelements.com/webelements/elements/text/V/radii.html -- Eduardo Lemos de Sa Dep. Quimica - Universidade Federal do Parana Curitiba - PR - Brazil Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300