From owner-chemistry@ccl.net Fri Oct 11 01:23:00 2013 From: "Andreas Klamt klamt^^^cosmologic.de" To: CCL Subject: CCL: Treating sub/super critical water as solvent Message-Id: <-49234-131011011801-9214-f6WcaPLO2RjTCVk75uP2Vg],[server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 11 Oct 2013 07:17:54 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt*_*cosmologic.de] Hi Aron, basically I see a chance to do it with Direct-COSMO-RS, but it is not explored yet for near critical water. We would describe the system as a mixture if water and vacuum bubbles. That should be a bit more realistic than describing it just by a reduced dielectric constant. For details we most likely need to discuss directly. Best regards Andreas Am 11.10.2013 03:31, schrieb Aaron Deskins nadeskins- -wpi.edu: > Sent to CCL by: "Aaron Deskins" [nadeskins\a/wpi.edu] > I am interested in modeling some organic reactions at the DFT level in sub- or > super-critical water (near the critical point, high T/high P, or hot compressed > water). Ideally I'd like something easy, already implemented in common > software. Either I'm not having much luck or this topic hasn't been explored > much (I'm guessing the former). > > I have found a few papers that used the PCM solvation model, adjusting the > dielectric constant to the appropriate value of water under these conditions. > This would be a great method since it is easy to use. I'd like to avoid an > explicit water solvent model if possible. > > Any suggestions? > > Thank you, > Aaron> > > -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt__cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Fri Oct 11 07:28:00 2013 From: "Oellien, F (Frank) frank.oellien[A]msd.de" To: CCL Subject: CCL: Register for German Conference on Chemoinformatics Message-Id: <-49235-131011071753-3102-yMqKILkVlE6HL8yvVutMMA!=!server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 11 Oct 2013 13:16:48 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien]^[msd.de] CALL FOR REGISTRATION 9. German Conference on Chemoinformatics (GCC 2013) November 10 - 12, 2013 in Fulda, Germany Dear Colleagues, The CIC division of the German Chemical Societies is inviting you to join the 9. German Conference on Chemoinformatics. After 8 years the international event is moving from Goslar to Fulda in Germany. Only a few days left to register! Registration can be done through the online formula at http://www.gdch.de/gcc2013 Invited speakers are: Frank Böckler, Tübingen/DE Alex M. Clark, Montreal/CA Peter Ertl, Basel/CH Jens Klein, Heidelberg/DE Klaus Liedl, Innsbruck/AT Gisbert Schneider, Zürich/CH Sebastian Stueker, Karlsruhe/DE The scientific program and all abstracts can be found on the conference home page http://www.gdch.de/gcc2013 Best regards, Frank Dr. Frank Oellien Senior Scientist, Bioinformatics AH - Molecular Discovery Sciences MSD Animal Health Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail:      frank.oellien++msd.de Phone:     +49 (6130) 948 365                             Fax:         +49 (6130) 948 517                              Home       http://www.msd-animal-health.com Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe versandt. Hierzu gehören folgende Vertriebsunternehmen: Humanarzneimittel: MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR München B 6194 Geschäftsführer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Veit Stoll Aufsichtsratsvorsitzender: Dr. Axel Breitstadt Tierarzneimittel: Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschleißheim; HR München B 138151 Geschäftsführer: Dr. Daniel Sicher (Vors.), Christoph Kölsch Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflichtangaben