28/04/2022
The Human Resources Strategy for Researchers

Post-doctoral researcher in computational chemistry

This job offer has expired


  • ORGANISATION/COMPANY
    CNRS
  • RESEARCH FIELD
    ChemistryComputational chemistry
    ChemistryPhysical chemistry
  • RESEARCHER PROFILE
    Recognised Researcher (R2)
  • APPLICATION DEADLINE
    18/05/2022 23:59 - Europe/Brussels
  • LOCATION
    France › PARIS 05
  • TYPE OF CONTRACT
    Temporary
  • JOB STATUS
    Full-time
  • HOURS PER WEEK
    35
  • OFFER STARTING DATE
    01/09/2022

OFFER DESCRIPTION

- First-principles simulations
- Classical molecular dynamics
- Force field optimization

Crystalline materials with anomalous mechanical and thermal properties, such as negative linear compressibility, negative Poisson's ratio, or negative thermal expansion, are highly desirable for applications but relatively rare. They are more common among nanoporous framework materials (metal–organic frameworks, molecular frameworks, and others) than in dense inorganic materials, yet the relative roles of chemistry, geometry and topology on these properties have not been fully understood.

The goal of this post-doctoral project is to use the simulation techniques developed in the group to guide the design of new framework materials with tailored mechanical and thermal properties. This combines multiple scales of modelling: quantum chemistry calculations (typically Density Functional Theory) of structures and their elastic behaviour, ab initio molecular dynamics, and classical molecular dynamics based on machine-learning trained interatomic potentials. These modelling approaches, along with statistical physics models of the (pressure, temperature) phase diagrams of the materials, allow us to understand and predict the occurrence of anomalous mechanical and thermal behaviour in framework materials. The current work will specifically focus on the development and validation of machine-learnt interatomic potentials, trained on ab initio MD reference data, for the prediction of mechanical and thermal properties.

The position is funded by the French ANR (Agence Nationale pour la Recherche). The post-doctoral researcher will work at Chimie ParisTech, in the Institut de Recherche de Chimie Paris.

More Information

Eligibility criteria

- Molecular modelling
- Quantum chemistry
- Data science

Web site for additional job details

Required Research Experiences

  • RESEARCH FIELD
    ChemistryPhysical chemistry
  • YEARS OF RESEARCH EXPERIENCE
    1 - 4
  • RESEARCH FIELD
    ChemistryComputational chemistry
  • YEARS OF RESEARCH EXPERIENCE
    1 - 4

Offer Requirements

  • REQUIRED EDUCATION LEVEL
    Chemistry: PhD or equivalent
  • REQUIRED LANGUAGES
    FRENCH: Basic
Work location(s)
1 position(s) available at
Institut de Recherche de Chimie Paris
France
PARIS 05

EURAXESS offer ID: 778274
Posting organisation offer ID: 28391

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