From owner-chemistry@ccl.net Tue Dec 4 07:57:00 2012 From: "Leonardo Moreira da Costa leomdcosta^^yahoo.com.br" To: CCL Subject: CCL: Solvent effect in metal clusters Message-Id: <-47967-121204075508-28678-WFClny3615vpaWI5NX71kg() server.ccl.net> X-Original-From: "Leonardo Moreira da Costa" Date: Tue, 4 Dec 2012 07:54:59 -0500 Sent to CCL by: "Leonardo Moreira da Costa" [leomdcosta .. yahoo.com.br] Dear researchers, I need to evaluate the effect of the media in the adsorption of organic molecules on metal clusters. All the works that I find in literature are gas phase calculations and do not account for the solvent effect. I know that trivial solvation methods (like PCM) will not give real meaning for the calculation and for the role of the solvent. Does anyone have experience with this kind of calculation (effect of the media in metal clusters)? Best Regards, Leonardo Costa (PhD student from UFF/Brazil) From owner-chemistry@ccl.net Tue Dec 4 08:31:00 2012 From: "stefano evangelisti stefano=fci.unibo.it" To: CCL Subject: CCL: Workshop SIMPS2013 : second circular Message-Id: <-47968-121204045334-499-CAfKjtVpmJwveByaswjyhg%a%server.ccl.net> X-Original-From: stefano evangelisti Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Tue, 4 Dec 2012 10:53:26 +0100 MIME-Version: 1.0 Sent to CCL by: stefano evangelisti [stefano**fci.unibo.it] ====================================================== SIMPS2013: SECOND ANNOUNCEMENT ====================================================== Dear Colleague, this is the second announcement for the SIMPS2013 Workshop which will take place in Ax-les-Thermes on 11-15 February 2013. Theoretical Chemistry for Periodic Systems: Systematically Improvable Electronic Structure Methods (SIMPS2013) More information on the workshop web site >>> www.irsamc.ups-tlse.fr/simps2013 Scientific Aspects: ------------------------------- The aim of this Workshop is to give an overview of the theoretical methods for periodic systems, in particular ab initio ones, that can be applied to the study of the ground state properties and the electronic structure of systems that require the use of wavefunction based correlation methods for accurate results. Besides three-dimensional bulk properties an emphasis is put on low- dimensional systems (e.g. graphene nano-islands, atomic chains, surfaces). In this context, at the border between micro-electronics and molecular electronics, a wide spectrum of methods will be considered, going > from (Full) Configuration Interaction to the simple Hückel method, passing by different local correlation methods like CRYSCOR and the Method of Increments, and other techniques. Each approach will be introduced by pedagogical lecture concerning the basis of the method, and giving practical and recent examples of applications to specific systems. We also planned a session devoted to the practical calculation of electronic properties of the materials investigated. This meeting is aimed to give an overview of theoretical methods going beyond DFT for this kind of systems. For this reason, it is open to people that like to improve their knowledge about these methods, in particular to PhD students that are expected to work on this field. The young scientist, especially the PhD students attending the workshop are encouraged to present their own research in contributed talks. List of invited speakers ---------------------------------------------- Dirk Andrae - Berlin Isabelle Baraille – Pau Stefano Evangelisti -Toulouse Roberto Orlando - Torino Karin Fink - Karslruhe Andreas Grueneis - Wien Lorenzo Maschio - Torino Ricardo Mata - Göttingen Daniel Maynau - Toulouse Antonio Monari - Nancy Carsten Mueller - Berlin Roberto Orlando - Torino Romuald Poteau - Toulouse Peter Reinhardt - Paris Martin Schütz – Regensburg Hermann Stoll - Stuttgart Denys Usvyat - Regensburg Elena Voloshina - Berlin About the venue: The workshop will take place in the Ax-Bonascre skiing resort located in the French Pyrénées (Ariège). Some time will be reserved for extra scientific activities. The registration fees amount to 420€ for a double-room and to 540€ for single rooms all inclusive from Monday to Friday. These fees are reduced by 100€ for students. As the number of places is limited (in particular the single rooms), booking will be confirmed only after payment. More details can be found on the workshop web site >>> www.irsamc.ups-tlse.fr/simps2013 Direct pre-registration can be accessed at >>> http://dr14.azur-colloque.cnrs.fr/inscriptions.php?lang=fr This workshop is supported by the RFCT (Réseau Français de Chimie Théorique) and the ANR/DFG research organizations. The organizers: Thierry Leininger and Stefano Evangelisti (Toulouse), Antonio Monari (Nancy), Dirk Andrae and Beate Paulus (Berlin)