[Wien] Post-doc position opening in Orleans, France

[Peter Blaha]

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**************               Post-doc position opening in Orleans, France                           ***********
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We are currently looking for a post-doc candidate in the context of an international US-French collaborative project focusing on the local structures around active heteroatoms in 
boro- and alumino-silicate materials for catalysis.  It is a three-year project that started in January 2010 and is co-funded by the French Agence Nationale pour la recherche 
(ANR) and the US National Science Fundation (NSF).

The work of the selected candidate will mainly focus on determining the molecular structures of alumino- and boro-silicate materials that cannot be accessed from XRD analyses. 
Therefore, he/she will combine semi-empirical and/or ab initio molecular dynamics and density functional theory (DFT) calculations with experimental solid-state nuclear magnetic 
resonance (NMR) data. He/she will have to develop semi-automatic protocols that integrate the large range of information that can be obtained using NMR spectroscopy, including 
chemical shifts, quadrupolar interactions, dipolar and scalar couplings and their calculation by DFT with quantum mechanical molecular modeling and structure-determination 
approaches to propose, solve, and refine the structure of layered and three-dimensional silicate materials and their B- or Al-incorporated analogs. He/she will explore the 
possibilities for modeling the local structural order and disorder around heteroatom sites and analyze their consistency with multidimensional correlated NMR data. Resulting 
interpretations of the local ordering and/or disordering at and near heteroatom sites will ultimately be correlated with the macroscopic properties of these materials to propose 
predictive models of their influence on catalytic properties of boro- and alumino-silicate materials.

The duration of the contract will be 18 months, with a salary of 1900-2500 euros/months depending on previous experience.

We are looking for a candidate with a PhD in the field of chemistry or physics with strong backgrounds in molecular modeling and materials chemistry.  Practical experience with 
solid-state NMR spectroscopy will be considered a plus, but is not mandatory for the position.

The group (http://www.cemhti.cnrs-orleans.fr/Poles/?idtheme=1) of Dominique Massiot (http://www.cemhti.cnrs-orleans.fr/Contact/PeopleFile.aspx?id=27) has a widely-recognized 
expertise in solid-state NMR of inorganic and hybrid organic-inorganic materials, and we are currently integrating increasing amounts of molecular modeling dedicated to the 
prediction of NMR parameters for the interpretation of experimental data.  We have access and practical experience with codes such as CASTEP, Gaussian, and Quantum Espresso, with 
privileged access to local supercomputers.

Orléans, is a very nice city in the center of France, surrounded by beautiful forests, and located just one hour by train from the very center of Paris.

Contact:
Dr. Sylvian CADARS
CEMHTI-CNRS
1D, Av. de la Recherche Scientifique
45071 Orléans Cedex 2, France
Fax: +33 (0) 2 38 63 81 03
Tel: +33 (0) 2 38 25 55 04
email: sylvian.cadars at cnrs-orleans.fr
http://www.cemhti.cnrs-orleans.fr/?nom=cadars
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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