From chemistry-request@ccl.net Thu Feb 28 00:43:44 1991 Date: Thu, 28 Feb 91 16:30:09 EST From: Horst Stratemeier Subject: ESR simmulation program To: chemistry@ccl.net Status: R Hi there, I'm trying to get hold of the address or Fax number of a software company called CALLEO SCIENTIFIC SOFTWARE PUBLISHERS. I got their phone number 303/4938573 but I can't get in contact with them because of the time difference between Aussieland and America. Has anybody out there used this ESR Simmulation software? Does anybody have an address or Fax number? Help!! Thanks, Horst --- From jkl@ccl.net Thu Feb 28 11:09:23 1991 Date: Thu, 28 Feb 91 10:49:56 EST From: jkl@ccl.net Subject: Policy for Commercial Announcements To: chemistry@ccl.net Status: R Dear 442 participants to this list: Few weeks ago we posted an inquiry about the policy for commercial postings on this list. We received many, many answers. My greatest thanks to all who responded. Since so many of you responded, I will not list your names to keep this message of reasonable size. As you might expect, the comments covered all shades, from white to black, from: [No, never !] to [Yes, I want them], with the majority being: [Maybe Yes, but...]. This is called democracy and the compromise has to be reached (i.e. everybody has to be made equally unhappy). Your help in defining commercial software is greatly appreciated. Finally, we made a decision. We ask you to send a message to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET send help from chemistry since the help file was recently updated with many new features. The help file will be automatically sent to you via e-mail. YOU SHOULD KNOW THE POLICY BEFORE YOU POST ANYTHING TO THE LIST !!! Here is the portion of the help file referring to commercial ads: IV. COMMERCIAL SOFTWARE ANNOUNCEMENTS. Commercial Software - software that was sold to anyone for more than the cost of handling and documentation (up to few hundreds dollars). Commercial Posting - commercial software advertisements posted by the people who develop or sell the software. Postings responding to user questions, as well as bug reports, requests for comments, and tips on efficient software use are not considered commercial postings and are highly encouraged. Commercial software reviews or evaluations conducted by people not associated with the software vendor/developer are also encouraged. Rules for Commercial Postings: Short (15 lines or less) commercial postings are allowed. They should include a straightforward "Subject:" line. Reposts are not allowed unless new features/releases become available. Please make them informative, since they are useless otherwise. Announcements of "vaporware" (software that is not yet working or available) are not allowed in any form. You can submit commercial postings of any length to list owners at chemistry-request@ccl.net or chemistry-request@oscsunb.ccl.net List owners will make these available for automatic download and will periodically post the index with such announcements. To enforce these rules we ask you to send "hate mail" to those who will violate these rules in the future (but PLEASE, DO NOT SEND HATE MAIL TO THE LIST ITSELF. NO FLAMES ON CHEMISTRY@ccl.net, PLEASE !). This "law" comes into effect since the moment of announcement. List owners: David J. Heisterberg (djh@ccl.net, DJH@OHSTPY.BITNET, ph. 614-292-6036) Jan K. Labanowski (jkl@ccl.net, JKL@OHSTPY.BITNET, ph. 614-292-9279) Ohio Supercomputer Center 1224 Kinnear Rd Columbus, OH 43212-1163 FAX: 614-292-7168 --- From chemistry-request@ccl.net Thu Feb 28 11:56:29 1991 Date: Thu, 28 Feb 91 11:29:13 EST From: George R Famini Subject: Purpose of this mailing list To: chemistry%ccl.net@BRL.MIL Status: R I have watched, over the past several weeks, different types of messages come from this mailing list. Most (like the AM1 and Gaussian questions, for example), are appropriate for this forum. There are several, however, that I do not feel are appropriate, and can no longer keep my mouth shut (or my fingers off the keyboard...). I guess my concerns really date back to the lambasting Joe Leonard took when he posted a "request" as to whether is was ok to post "product information" to this mailing list (I admit I was one). Since then, there have been several notices of post-doc availability and other job openings, graduates seeking jobs, and other product announcements either through academic institutions, or directed at them (I am purposefully avoiding names here lest I inadvertantly offend anyone). I find these no different from what Joe wanted to do, and in fact, give Joe credit for posting his request prior to just posting blatent advertising. For all those others who knocked Joe, how about giving equal treatment to these other messages as well??? So, my question is, what is the purpose of this mailing list? If it is for relating problems, concerns, information regarding computational chemistry, I believe we need to remove ALL advertising from this bulleting board, and have all job listings, ads, etc., in other boards (that are already in place on usenet, where, fortunately, I cannot access). If ads and product announcements, and position availability are desired on this list, then I think there needs to be unilaterally applied standards (of conduct, so to speak) to all such posters. It is not my intent to offend anyone, but rather to bring up a point to this forum that has been bothering me for a few weeks (festering could be a more accurate word). Comments and criticisms are welcome (except for spelling, I know I can't spell worth a darn). George R. Famini Research Chemist US Army CRDEC APG MD 21010 Life is like a ferrari, it goes too fast. Of course, you probably couldn't afford it anyway-- Garfield. --- From chemistry-request@ccl.net Thu Feb 28 12:08:44 1991 Date: Thu, 28 Feb 91 08:48:14 PST From: krwilson@UCSD.EDU Subject: Postdoc/Research positions To: chemistry@ccl.net Status: R FROM: Prof. Kent R. Wilson Department of Chemistry 0339 University of California, San Diego 9500 Gilman Drive La Jolla, CA 92093-0339 krwilson@ucsd.edu (INTERNET) Please cc: ljwiley@ucsd.edu krwilson@ucsd (BITNET) Please cc: ljwiley@ucsd FAX: (619) 534-7654 RE: Available Postdoctoral & Research Positions I would like to ask your help in finding the right candidates for three appointments in my research group, two in experiment and one in theory. The area is the microscopic understanding of chemical reactions in solution, including enzyme and other catalyzed reactions. The level of the positions is Post-doctoral, or possibly Research Staff level for someone very special who has already had extensive post-doctoral experience. The object of our research is the microscopic understanding in terms of molecular dynamics of chemical reactions in solution. I believe that simple theoretical and pictorial models will increasingly be found for solution reactions, just as they have been found for gas phase chemistry. Some of our specific areas of research interest include: i) the route to the transition state, in other words what is special about those solvent- reagent trajectories which actually climb the barrier, ii) the mechanism of power flow from solvent to reagents (as well as within the solvent and the reagents) which enables barrier climbing and allows chemical reactions to take place, iii) the development of the proper phasing or correlations of the solvent and reagent motions needed (in addition to energy flow) for reaction in solution, iv) the development of theories and simple models for all of the above, and v) the experimental testing, particularly with femtosecond and picosecond spectroscopy, of the theories and models we are developing. We hope to apply related concepts to catalysis and biomolecular processes. Our emphasis is on the comparison among theoretical models, computational molecular dynamics, and experimental measurements. I encourage collaboration both within my own group and with other theoretical and experimental research groups. The starting time is flexible, and a minimum period of two years is expected. The pay scale can vary from $26,220 per year for a beginning post-doctoral to $41,600 per year for a Staff Research Associate position, for someone with considerable experience. A few recent papers which indicate some of our interests in more detail are. 1. B. J. Gertner, R. M. Whitnell, K. R. Wilson and J. T. Hynes "Activation to the Transition State: Reactant and Solvent Energy Flow for a Model SN2 Reaction in Water", Journal of the American Chemical Society, 113, 74 (1991) 2. Y. S. Li and K. R. Wilson: "What Can Gas Phase Reactions Tell Us about Solution Reactions?", Journal of Chemical Physics, 93, 8821 (1990) 3. I. Benjamin, B. J. Gertner, N. J. Tang and K. R. Wilson: "Energy Flow in an Atom Exchange Chemical Reaction in Solution," Journal of the American Chemical Society, 112, 524 (1990) 4. I. Benjamin and Kent R. Wilson: "Proposed Experimental Probes of Chemical Reaction Molecular Dynamics in Solution: ICN Photodissociation," Journal of Chemical Physics, 90, 4176 (1989). --- From chemistry-request@ccl.net Thu Feb 28 13:35:45 1991 Date: Thu, 28 Feb 91 12:16 EST From: "DOUGLAS A. SMITH" Subject: advertising/purpose of this list To: chemistry@ccl.net Status: R Given the today's messages from Jan Labanowski, George Famini, and Kent Wilson, I thought I would add my own opinions. I do not like to see blatant advertising for expensive hardware/software on this list, but I do like to see hints, user feedback, comments, benchmarks, etc. In other words, all the information that would make me interested in buying something, but not the sales pitch. For that I can call the sales rep. I am not against post-doctoral, faculty, and research positions being posted (or advertised), since this is how we find out what our colleagues are doing, interested in doing, and funded to do. It is also nice to hear about positions so that the information can be passed along to students and post- docs. On the other hand, I am not thrilled when I see a person advertising themself as available for a position. I find this akin to doctors and (gulp!) lawyers advertising. I think it appears demeaning to the profession or professionalism of this group of people we call chemists. And yes, there are other mechanisms for this type of advertising (such as the Organic Chemistry Division Bulletin Board). Are these two points inconsistent? I don't know, but the above statements are my gut feelings. Doug Smith Assistant Professor of Chemistry University of Toledo ---