From Herve.TOULHOAT@ifp.fr Tue Jul 2 12:26:01 1996 Received: from ifp.ifp.fr for Herve.TOULHOAT@ifp.fr by www.ccl.net (8.7.5/950822.1) id LAA29407; Tue, 2 Jul 1996 11:43:28 -0400 (EDT) Received: from irsil47.ifp.fr(156.118.20.167) by ifp.ifp.fr via smap (1.3.1) id sma028616; Tue, 2 Jul 96 17:43:09 MET DST From: "Herve Toulhoat" Message-Id: <9607021742.ZM4161@irsil47> Date: Tue, 2 Jul 1996 17:42:48 -0600 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: post-doc position available at Institut Francais du Petrole Cc: Herve.Toulhoat@ifp.fr, Gabriele.Valerio@ifp.fr, slavik.KASZTELAN@ifp.fr Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear colleagues, I have postdoc position opening for a Computational Quantum Chemist. Research subject: DFT calculations on model refining and petrochemistry catalysts - Sulfur resistance. The problem to study is the effect of additional elements on the resistance of Pd and/or Pt based hydrogenation catalysts to inhibition by sulfur and sulfur compounds. This problem has a very "hot" industrial significance, as a possible way to design new or improved catalysts. The subject will imply close contacts with experimentalists involved in heterogeneous catalysis. The results we have obtained so far on model metal agregates with molecular methods (Gaussian 94 DFT, pseudopotentials and mixed exchange-correlation functionals) have shown the feasibility of the project, and have brought very interesting new results. The work now proposed will include a continuation along this first line. However, we would like moreover to extend this work to computations on surfaces, thank to periodic DFT methods (Plane Wave basis sets, pseudopotentials, geometry optimisation and molecular dynamics through Hellmann-Feynmann forces). The collaborations we have developped give us access to state-of-the-art packages and the associated expertise in this domain. This postdoctoral position will therefore provide an unique opportunity to acquire an experience in this extremely promising field. Very significant computing resources are available at IFP including 2 Fujitsu Vector Processor machines (a VP2400 and a VPP500) and powerful SGI workstations. IFP is a large Research Center (>1800) and University of Petroleum Sciences situated in Paris western suburb. The position will be opened for 12 months, renewable for 6 months, and preferably starting october 1st 1996. The salary is around 15000 FF/month before tax. Candidates should hold a pHD or the equivalent, in theoretical/computational chemistry. Applications letters, preferably hand-written, should be sent accompanied by 2 recommandations letters, a detailed CV, a summary of the phD thesis, and a list of publications to the following address: -- ============================================================= Dr HERVE TOULHOAT Group Leader Molecular Modeling and Computational Chemistry Division of Computer Science and Applied Mathematics INSTITUT FRANCAIS DU PETROLE 1 & 4 Avenue de Bois-Preau BP 311 92506 RUEIL-MALMAISON Cedex FRANCE TEl: +33-1-47-52-73-50 FAX: +33-1-47-52-70-22 Email: herve.toulhoat@ifp.fr (or toulhoat@irsil47.ifp.fr) ==============================================================