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Portal > Offres > Offre UMR8214-CYRFAL-002 - Chercheur postdoctorant (H/F) en chimie-physique théorique

Postdoctoral researcher in theoretical chemical physics

This offer is available in the following languages:
Français - Anglais

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General information

Reference : UMR8214-CYRFAL-002
Workplace : ORSAY
Date of publication : Friday, June 14, 2019
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 2 September 2019
Proportion of work : Full time
Remuneration : The net salary starts at 2166.42 € per month depending on experience.
Desired level of education : PhD
Experience required : 1 to 4 years


In the recent years, the interest in pure and hydrogenated carbon clusters has been motivated by the recent detection of C60 buckminsterfullerene in the interstellar medium (ISM) from its peculiar infrared emission bands. These bands accompany the so-called aromatic infrared bands, which trace polycyclic aromatic aliphatic mixed hydrocarbons. To understand better the formation mechanisms of cosmic fullerenes and to identify other possible forms of carbon clusters in the ISM, it is essential to characterize the possible structural diversity and the stability of hydrocarbon molecules and map these structures onto their spectroscopic signature.
The postdoctoral research will work within the ANR PACHYNO project. The objectives of this project are to use advanced computational tools such as replica exchange molecular dynamics and/or parallel tempering Monte-Carlo simulations with or without bias to efficiently explore the structural diversity of hydrocarbon over a large energy range and across a variety of structural families (fullerene, flakes, pretzels). The potential energy surface will be based on the REBO reactive force field from Brenner. This exploration has allowed us so far to construct a database of structure for pure carbon clusters. The postdoctoral researcher will complete our initial investigation by exploring a large variety of sizes and chemical composition and investigate the correlation between molecular structure and spectroscopic response.


- Develop, modify and use of a parallel tempering computational code
- Implement and use of a biased Monte-Carlo method (e.g. Wang-Landau)
- Perform the data analysis
- Write scientific papers
- Present the scientific results


The candidate must have a PhD in physics or chemistry. He must be fluent in English and have good written and oral communication skills. He must have the ability to work as a team and independently. A significant experience in computational physics and/or computational chemistry is expected in particular via molecular dynamics and/or Monte-Carlo simulation methods. Strong programming skills are also required.

Work Context

The "Institut des Sciences Moléculaires d'Orsay" (ISMO - UMR 8214) is a joint CNRS/Université Paris Sud research unit specialized in three main scientific fields: molecular physics and its applications, nanosciences and physics for biology. Research at ISMO is based on two types of approaches: photophysics and imaging. ISMO is at the interface of many fields: astrophysics, atmospheric chemistry, biology, medicine...

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