[CP2K-user] post-doc in France (CNRS/Univ Poitiers)

Gilles Frapper gilles.... at gmail.com
Fri Oct 12 15:20:14 UTC 2018

Dear colleagues,

I have a 1y post-doc position on "Reactivity of Water and Radicals at Crystalline Cellulose Surfaces"
http://ic2mp.labo.univ-poitiers.fr/index.php/avada_portfolio/24-septembre-2018-postdoc-1-year-at-ic2mp/ <http://ic2mp.labo.univ-poitiers.fr/index.php/avada_portfolio/24-septembre-2018-postdoc-1-year-at-ic2mp/>

I am looking for a post-doc using QM/MM approaches for periodic systems to model water-cellulose interface, ideally an expert in CP2K.  

Best regards,

Pr. Frapper G.
IC2MP - gilles.... at univ-poitiers.fr <mailto:gilles.... at univ-poitiers.fr> 

Poitiers is at 1h20 from Paris (TGV), 1h30 from ocean (La Rochelle) and 2h from Bordeaux. 
Postdoc 1 year: Reactivity of Water and Radicals at Crystalline Cellulose Surfaces

Post-doctoral position at IC2MP, Poitiers (France)

A 1 year postdoc position in the field of QM/MM simulations of water-cellulose interfaces is available at the Theoretical Chemistry group of Dr. Gilles Frapper at IC2MP (U. Poitiers – CNRS, France). The position is funded by the ANR CelloPlasm.The net salary will be around 2.3 k€ per month (depending on experiences).Partly health insurance (70% in charge of French Social Security), and a social housing support are a plus.

Project:t he postdoc work will consist of applying DFT and/or QM/MM molecular dynamics simulations to the chemical reactivity at water liquid/crystalline cellulose interfaces. Modelling of the solvation effects will be considered as the water-cellulose interactions play a crucial role in the depolymerization process of cellulose. Activation of C-O bonds by water molecules and radicals (ex. OH excited state in non-thermal atmospheric plasma) will be studied. Periodic systems are envisaged, i.e. use of DFT codes as CP2K, VASP, …

Desired qualifications: solid background in physics and chemistry and understanding of quantum mechanics with experience in computational material modeling at the atomic scale and interfaces; requirements: expertise in the modelling of reaction pathways at surfaces through AIMD simulations, experience in computational tools (elaboration of scripts in bash, python,…). Knowledges in QM/MM approaches to model liquid or gas/solid interfaces will be appreciated (CP2K experiences, …); possess a solid track record of research accomplishments. Excellent communication skills in English, both verbal and written, are required.

How to apply: Applications should be sent to gilles.... at univ-poitiers.fr <mailto:gilles.... at univ-poitiers.fr>  as early as possible with the mail subject « Post-doc position« . The application should include:

	• a detailed Curriculum Vitae, including a transcript of PhD diploma,
	• a cover letter describing why you should be considered for this position, answering the following questions: What QM/MM modeling technique(s) do you have expertise in? What liquid or gas/solid interfaces did you look at? What is your experience with molecular dynamics, transition state characterization (if any)? When might you start?
	• a list of three professors who have supervised you in M.Sc. and PhD research projects or current employers and who are willing to provide a letter of recommendation.
All documents should be in PDF format and written in English. A short-list of candidates will be made, who will be contacted for an interview over Skype (In CV, Skype address must be included).

The selected candidate is expected to start asap and before 31 december 2018.

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