Subject: post-doc position available at Institut Francais du Petrole

From: "Herve Toulhoat" <[email-masked]>
Date: Tue, 2 Jul 1996 17:42:48 -0600

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: [email-masked] (or [email-masked])
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