From chemistry-request@server.ccl.net Fri Nov 10 11:39:06 2000 Received: from interlock.herc.com (interlock.herc.com [199.221.7.2]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA12965 for ; Fri, 10 Nov 2000 11:39:06 -0500 From: Goutam.Das@betzdearborn.com Received: from csdnsg1.herc.com ([147.116.14.51]) by interlock.herc.com with SMTP id LAA05368 (InterLock SMTP Gateway for ); Fri, 10 Nov 2000 11:38:50 -0500 Subject: AFM/STM_wax inhibitor To: chemistry@ccl.net X-Mailer: Lotus Notes Release 5.0.2b December 16, 1999 Message-Id: Date: Fri, 10 Nov 2000 10:37:22 -0600 X-Priority: 3 (Normal) X-Mimetrack: Serialize by Router on CSDNSG1/Servers/Herc(Release 5.0.1b|September 30, 1999) at 11/10/2000 11:28:20 AM Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello CCLers! I am wondering about the possibility of utilizing AFM/ STM technology to investigate how possible cold flow improver additives adsorb on the surface of n-alkane waxes. (Polymeric Cold Flow improver additives adsorb on to the fast growing faces of developing wax crystals, retarding the growth and give rise to smaller crystals rather than large flat plates, which can interlock and block fuel flow in filters) I am aware about the simulations performed by Bill Goddard's at Caltech (http://www.wag.caltech.edu/msc99/talks/e3/index.html) but I would like some references on experiments. Any references, suggestions, comments will be appreciated. ( I am somewhat skeptical about the simulation results.) Best Regards, Goutam Das Research Scientist BetzDearborn Division of Hercules The Woodlands, TX 77380 281.367.6201 ext 425 From chemistry-request@server.ccl.net Fri Nov 10 17:17:32 2000 Received: from chala.q1.fcen.uba.ar (chala.q1.fcen.uba.ar [157.92.31.25]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA14946 for ; Fri, 10 Nov 2000 17:17:30 -0500 Received: from localhost (damian@localhost) by chala.q1.fcen.uba.ar (8.9.3/8.9.3) with ESMTP id UAA14868; Fri, 10 Nov 2000 20:54:52 +0100 Date: Fri, 10 Nov 2000 20:54:52 +0100 (MET) From: =?X-UNKNOWN?Q?Dami=E1n_Scherlis?= To: chemistry@ccl.net cc: help@gaussian.com Subject: starting orbitals in G98 Message-ID: MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="1553799455-455334993-973886092=:14830" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. --1553799455-455334993-973886092=:14830 Content-Type: TEXT/PLAIN; charset=US-ASCII Alo, I've been doing some calculations in atomic Fe using G98, and I have found that the result in some cases depends on the starting orbitals: is this a failure of the program? For example, if in a Hartree Fock calculation I use the keyword GUESS=READ to read the orbitals previously generated by B3LYP, the computation converge to a different energy that if had not used starting orbitals at all. I attach two files (singlet state of Fe0). When I run hfock2.com using orbitals generated for the same system with B3LYP, the result is different from hfock1.log . Maybe I am not using properly the restart file? 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Fri, 10 Nov 2000 23:19:57 -0500 Message-ID: <20001111041752.47371.qmail@web9610.mail.yahoo.com> Received: from [161.142.4.9] by web9610.mail.yahoo.com; Fri, 10 Nov 2000 20:17:52 PST Date: Fri, 10 Nov 2000 20:17:52 -0800 (PST) From: sohail qamar To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii hi cclers, Any BOOK from where I can get the complete sequence of the enzymes.I have found some errors in one of the most popular protein database on internet.Any suggestion ? sohail university sains malaysia. __________________________________________________ Do You Yahoo!? Thousands of Stores. Millions of Products. All in one Place. http://shopping.yahoo.com/ From chemistry-request@server.ccl.net Sat Nov 11 00:47:12 2000 Received: from mtiwmhc23.worldnet.att.net (mtiwmhc23.worldnet.att.net [204.127.131.48]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA16554 for ; Sat, 11 Nov 2000 00:47:12 -0500 Received: from daveg.fsba.com ([12.73.130.111]) by mtiwmhc23.worldnet.att.net (InterMail vM.4.01.02.39 201-229-119-122) with ESMTP id <20001111054504.QFTB14078.mtiwmhc23.worldnet.att.net@daveg.fsba.com>; Sat, 11 Nov 2000 05:45:04 +0000 Message-Id: <4.3.0.20001110212627.00c94aa0@12.17.172.66> X-Sender: davidgallagher@12.17.172.66 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 4.3 Date: Fri, 10 Nov 2000 21:48:04 -0800 To: chemistry@ccl.net From: David Gallagher Subject: AIChE Computer-Aided Chemistry Seminars Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_183050517==_.ALT" --=====================_183050517==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed AIChE, Los Angeles, Computer-Aided Chemistry Seminars: http://www.aiche.org/showcase/exhibitsched.htm Prediction of Reaction Pathways, Kinetics and Thermodynamics by Computer-aided Chemistry Sponsored by: CAChe Group, Fujitsu Monday, Nov. 13, 1:30 - 2:30 PM - Room #305, Marriott Downtown Tuesday, Nov. 14, 3:00 - 4:00 PM - Room #307, Marriott Downtown 333 Figueroa Street, Los Angeles, CA Modeling of reaction pathways, transition states, prediction of kinetic and thermodynamic data will be illustrated from several published papers that utilize CAChe, an easy-to-use computer aided chemistry package that runs on Windows and Macintosh. Minimizing unwanted side reactions, optimizing yields, suggesting reaction conditions, and determining product composition will also be discussed. Prediction of physical, chemical and biological properties such as solubilities, spectra, reaction rates, carcinogenicity, etc. will also be covered. Registration: at Booth 5 during the exhibition. Further information at: http://www.cachesoftware.com/news/seminars2000.shtml ----------------------------------------------------------- David Gallagher CAChe Group, Fujitsu Systems Business of America, Inc. 15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733, USA Tel: 503 531 3600 Fax: 503 531 9966 www.cachesoftware.com ----------------------------------------------------------- ============================================== David A. Gallagher, C. Chem. Vice President, Sales and Marketing CAChe Group Fujitsu Systems Business of America, Inc. 15244 NW Greenbrier Parkway Beaverton, OR 97006-5733, USA Direct dial: 503 746 3607 Main Switchboard: 503 746 3600 Fax: 503 531 9966 email: sales@cachesoftware.com URL: http://www.cachesoftware.com NEW! USA CAChe SEMINARS, visit: http://www.cachesoftware.com/news/seminars2000.shtml ============================================== --=====================_183050517==_.ALT Content-Type: text/html; charset="us-ascii" AIChE, Los Angeles, Computer-Aided Chemistry Seminars:
   http://www.aiche.org/showcase/exhibitsched.htm

   Prediction of Reaction Pathways, Kinetics and
    Thermodynamics by Computer-aided Chemistry
        Sponsored by: CAChe Group, Fujitsu

Monday,  Nov. 13, 1:30 - 2:30 PM - Room #305, Marriott Downtown
Tuesday, Nov. 14, 3:00 - 4:00 PM - Room #307, Marriott Downtown
                    333 Figueroa Street, Los Angeles, CA

Modeling of reaction pathways, transition states, prediction of kinetic and
thermodynamic data will be illustrated from several published papers that
utilize CAChe, an easy-to-use computer aided chemistry package that runs
on Windows and Macintosh. Minimizing unwanted side reactions, optimizing yields, suggesting reaction conditions, and determining product composition will also be discussed. Prediction of  physical, chemical and biological properties such as solubilities, spectra, reaction rates, carcinogenicity, etc. will also be covered.

Registration: at Booth 5 during the exhibition. Further information at:
http://www.cachesoftware.com/news/seminars2000.shtml

-----------------------------------------------------------
David Gallagher <dgallagher@cachesoftware.com>
CAChe Group, Fujitsu Systems Business of America, Inc.
15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733, USA
Tel: 503 531 3600  Fax: 503 531 9966  www.cachesoftware.com
-----------------------------------------------------------
==============================================
  David A. Gallagher, C. Chem.
  Vice President, Sales and Marketing
  CAChe Group
  Fujitsu Systems Business of America, Inc.
  15244 NW Greenbrier Parkway
  Beaverton, OR 97006-5733, USA
  Direct dial:       503 746 3607
  Main Switchboard:  503 746 3600
  Fax:               503 531 9966
  email: sales@cachesoftware.com
  URL: http://www.cachesoftware.com

NEW!   USA CAChe SEMINARS,   visit:
http://www.cachesoftware.com/news/seminars2000.shtml
============================================== --=====================_183050517==_.ALT-- From chemistry-request@server.ccl.net Sat Nov 11 14:33:31 2000 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA20841 for ; Sat, 11 Nov 2000 14:33:30 -0500 Received: from [128.97.147.206] (ch-06.psnet.ucla.edu [128.97.147.206]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id LAA23938 for ; Sat, 11 Nov 2000 11:33:28 -0800 (PST) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: Date: Sat, 11 Nov 2000 01:20:32 -0800 To: CHEMISTRY@ccl.net From: Eric Scerri Subject: sp^2 hybridization When we teach hybridization at an elementary level we say that sp^2 hybridization involves the mixing of three pure atomic orbitals, s, py and pz. However the formal expressions for the linear combinations of orbitals show an asymmetry in that one of the hybrid orbitals consists of contributions from s and Py only while the other two hybrid orbitals are genuine mixtures of all three pure A.O. My question is whether it is possible to define the hybrid orbitals so that all three are guninely mixtures of the three pure A.O. and if so why is this not generally carried out? regards, eric scerri Dr. Eric R. Scerri Visiting Professor, Department of Chemistry & Biochemistry, UCLA, 607 Charles E. Young Drive East, Los Angles, CA 90095-1569, USA tel: 310 206 7443 fax: 310 206 2061 Web page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html -------------------------------------------------------------------------- Editor: Foundations of Chemistry, An Interdisciplinary journal for Philosophical, Historical and Educational Aspects of Chemistry. http://www.wkap.nl/journals/foch See also International Society for the Philosophy of Chemistry (ISPC) http://www.georgetown.edu/earleyj/ISPC.html From chemistry-request@server.ccl.net Sat Nov 11 15:20:12 2000 Received: from lucia.u.arizona.edu (mcafiero@lucia.U.Arizona.EDU [128.196.137.26]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21018 for ; Sat, 11 Nov 2000 15:20:12 -0500 Received: from localhost (mcafiero@localhost) by lucia.u.arizona.edu (8.8.8/8.8.8) with ESMTP id NAA28828; Sat, 11 Nov 2000 13:20:11 -0700 Date: Sat, 11 Nov 2000 13:20:11 -0700 (MST) From: Mauricio L Cafiero To: Eric Scerri cc: CHEMISTRY@ccl.net Subject: Re: CCL:sp^2 hybridization In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello: I think the answer may be that sp^2 hybrids are mixtures of Y(l=0,ml=0), Y(l=1,ml=-1), and Y(l=1,ml=+1). If this is taken as a definition, then you can say that the 3 hybrids are mixtures of the 3 AO's. Mauricio Cafiero Graduate Student: Theoretical and Computational Quantum Chemistry Dept. of Chemistry University of Arizona Tucson, AZ From chemistry-request@server.ccl.net Sat Nov 11 15:49:35 2000 Received: from rmx441-mta.mail.com (rmx441-mta.mail.com [165.251.48.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21149 for ; Sat, 11 Nov 2000 15:49:35 -0500 Received: from web577-mc (web577-mc.mail.com [165.251.48.102]) by rmx441-mta.mail.com (8.9.3/8.9.3) with SMTP id PAA26545 for ; Sat, 11 Nov 2000 15:49:31 -0500 (EST) Message-ID: <381762363.973975770223.JavaMail.root@web577-mc> Date: Sat, 11 Nov 2000 15:49:30 -0500 (EST) From: nicolas saettel To: chemistry@ccl.net Subject: COSMO calculations Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: mail.com X-Originating-IP: 129.74.38.67 A LOT of thanks to Valentine, Per-Ola and Guilherme Ths solution to change the calculation parameters is to put everything on the same line at the end of the coordinates, along with the READ option for SCRF, and gaussian understands (Never trust the manual...) Good luck to all for you research Nicolas SAETTEL University of Notre Dame Department of Chemistry and Biochemistry NOTRE DAME,IN 46556 tel: +1 (219) 631-4007 ______________________________________________ FREE Personalized Email at Mail.com Sign up at http://www.mail.com/?sr=signup From chemistry-request@server.ccl.net Sat Nov 11 13:29:52 2000 Received: from web120.yahoomail.com (web120.mail.yahoo.com [205.180.60.121]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA20617 for ; Sat, 11 Nov 2000 13:29:51 -0500 Received: (qmail 12439 invoked by uid 60001); 11 Nov 2000 18:29:22 -0000 Message-ID: <20001111182922.12435.qmail@web120.yahoomail.com> Received: from [128.125.8.164] by web120.yahoomail.com; Sat, 11 Nov 2000 10:29:22 PST Date: Sat, 11 Nov 2000 10:29:22 -0800 (PST) From: Prakash Reddy Subject: g98 output through chem3d To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Sir: I am wondering if you could suggest me how to visualize the output from g98 using the chem3d. Thank you. Prakash Reddy __________________________________________________ Do You Yahoo!? Yahoo! Calendar - Get organized for the holidays! http://calendar.yahoo.com/