From ugalde@sq.ehu.es Tue Jan 9 07:32:03 1996 Received: from scsx01.sc.ehu.es for ugalde@sq.ehu.es by www.ccl.net (8.6.10/950822.1) id HAA21737; Tue, 9 Jan 1996 07:28:35 -0500 Received: from sqpx02.sq.ehu.es by scsx01.sc.ehu.es (4.1/131295) id AA00308; Tue, 9 Jan 96 13:28:30 +0100 Date: Tue, 9 Jan 96 13:28:30 +0100 Message-Id: <9601091228.AA00308@scsx01.sc.ehu.es> X-Sender: popugurj@158.227.150.40 X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable X-Priority: 1 (Highest) To: chemistry@www.ccl.net From: ugalde@sq.ehu.es (Jesus M. Ugalde) Subject: Workshop announcement Electronic Structure: Prediction and Applications. 26 and 27 January 1996 Chemistry Department The University of the Basque Country Euskadi; Spain The =93Electronic Structure: Prediction and Applications=94 workshop is scheduled to take place on Friday 26 and Saturday 27 January 1996 at the Chemistry Department of the University of the Basque Country. The workshop will consist of a series of invited talks of about 45 minutes durations followed by an open discussion of the topic for the remaining 10 minutes, according to the following programme: Chairman: J.M. Ugalde, The University of the Basque Country Friday, 26 9:00 R.J.Boyd, Dalhousie University "Molecular Electron Densities and Density Functional Theory" 10:00 C. Sarasola, The University of the Basque Country "Screening Effects on the Electronic Structure of Atoms and Molecules" 11:00 Coffee Break 11:30 P.M. Etxenike, The University of the Basque Country "Surface Image Electronic States" 12:30 Lunch 15:30 L.A.Eriksson, University of Stockholm "Understandind Radicals. Recent Results from Theoretical Studies of Radical-Matrix Interactions and Biophyiscals Systems" 16:30 A.Garcia, The University of the Basque Country "Structural Inestabilities in Poervskites: Ab Initio Calculation of the Dynamical Properties of=20 Ferroelectric PbTiO3" Saturday, 27 9:00 F.Coss=EDo, The University of the Basque Country "Periselectivity in Electrocyclic Processes: [2+2] vs.[4+2] Selectivity in the Cycloaddition Reaction between Ketenes and a,b-Unsaturated Imines." 10:00 A. Largo, The University of Valladolid "Interstellar Chemistry of Binary Phosphorus-Carbon Compounds" 11:00 Coffee Break 11:30 M.Ya=F1ez, Autonomous Universty of Madrid "Ion Molecule Interactions in the Gas Phase. New Bonding and Reactivity Features" 12:30 Concluding Remarks. Publications Invited speakers will submit their contributions, which will be published as a book. Participants will receive a free copy of the book. Registration There will be no registration fee. Please do not hesitate to contact us if help and/or advice is needed to deal with accommodation and meals. Print off this form and fax or mail to the following address, Jesus M. Ugalde Kimika Fakultatea Euskal Herriko Unibertsitatea P.K. 1072; 20080 Donostia Euskadi (Spain) Voice: +3443-216 600 Fax: +3443-212236 e_mail: ugalde@sq.ehu.es Complete in block capitals =20 Family Name: =20 =20 Title: =20 First Name: =20 Job Title: =20 Organization: =20 Address: =20 Post/Zip Code: =20 Country: =20 Tel: =20 =20 Fax: =20 E-mail: =20 Vegetarian diet Yes/No The number of participants will fixed at a maximun of 30, in order to encourage informal exchanges about electronic structure related problems. From p.mencarelli@caspur.it Tue Jan 9 11:02:06 1996 Received: from axcasp.caspur.it for p.mencarelli@caspur.it by www.ccl.net (8.6.10/950822.1) id KAA22869; Tue, 9 Jan 1996 10:55:30 -0500 Date: Tue, 9 Jan 1996 10:55:30 -0500 Message-Id: <199601091555.KAA22869@www.ccl.net> Received: from aldebaran.sci.uniroma1.it by axcasp.caspur.it with SMTP; Tue, 9 Jan 1996 16:33:05 GMT X-Sender: mencarel@axcasp.caspur.it X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "Dr. Paolo Mencarelli" Subject: rotational entropy in solution Cc: summary of rotational entropy question@www.ccl.net Dear CClers, Some time ago I posted a question concerning the evaluation of the rotational entropy in solution. I received only two answers. ============================================================================ ======================= My original question: >Hi all, >I am an organic chemist interested in host-guest chemistry, and I have the problem of evaluate the >rotational entropy of a molecule in solution. >I am able to evaluate the rotational entropy in the gas phase by using statistical thermodynamics, i.e. >by the rotational partition function, but I am not aware of extension of such theory to the liquid >state. > >Does anyone know how to evaluate, even in approximate way, the rotational entropy of a molecule in >solution? > >Thanks. > Paolo Mencarelli ============================================================================ ======================== First answer: >Hi, > >Although I can provide no satisfying answer to your question, I have >encountered a paper dealing with free energy calculations of enzyme binding >including all kinds of entropy effects. The reference: Biochemistry, 1994, 33, >13977- (au:S. Vajda). >Recently we have been trying to develop a method to calculate rotational entropyusing statistical >methods therefore I would appreciate if you could send me a >reference list of your method (if it has been published). > >Thanks, Greg Makara ============================================================================ ======================== Second answer: >Dear Mr Mencarelli, > >I do not know if there is a theory for statistical thermodynamic for >your problem, but did you ever try semiempirical calculations? I know >that the program VAMP is able to calculate, what would happen to the energy >if a molecule would be in a solvent. VAMP is distributed by selling, but >there are a similiar programs called AMPAC and MOPAC. You can get versions >of these via ftp. I have to say, that I never tried such calculations with AMPAC >or MOPAC, as we can use VAMP at University on a real Supercomputer. >But I would be astonished if this would not work, as VAMP, MOPAC and >AMPAC are very compatible. > >I hope this may help a bit. > >Many greetings and I wish you a merry Christmas and a happy new year. > >Ralph Puchta ============================================================================ ========================= Any further comments are welcome Thanks, Paolo Mencarelli ================================================ Dr. Paolo Mencarelli Dipartimento di Chimica Universita' La Sapienza P.le Aldo Moro, 2 00185 Roma - ITALY tel 06-49913697 fax 06-490631 E-Mail p.mencarelli@caspur.it ================================================ From ASAN@3axap.che.nsk.su Tue Jan 9 12:47:07 1996 Received: from che.nsk.su for ASAN@3axap.che.nsk.su by www.ccl.net (8.6.10/950822.1) id MAA24142; Tue, 9 Jan 1996 12:34:33 -0500 Received: from 3axap.che.nsk.su by che.nsk.su with smtp (Smail3.1.29.1 #1) id m0tZaFm-000121C; Tue, 9 Jan 96 15:22 NSK Received: from 3AXAP/KAPAET by 3axap.che.nsk.su (Mercury 1.13); Tue, 9 Jan 96 15:10:39 NSK-6 Received: from KAPAET by 3AXAP (Mercury 1.13); Tue, 9 Jan 96 15:09:58 NSK-6 From: "Igor Asanov" Organization: Institute of Inorganic Chemistry To: chemistry@www.ccl.net Date: Tue, 9 Jan 1996 15:09:57 NSK-6 Subject: Madelung energy X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Message-ID: <11F68496FAE@3axap.che.nsk.su> I require the program to calculate Madelung energy in crystals. I'll appreciate any infoformation, Asanov Igor asan@3axap.che.nsk.su.