Post-Doctoral Researcher In Computational Chemistry

Universities and Institutes of France

France

May 18, 2022

Description

  • Organisation/Company: CNRS
  • Research Field: Chemistry › Computational chemistry Chemistry › Physical 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
  • - 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.

    Eligibility criteria

    - Molecular modelling - Quantum chemistry - Data science

    Web site for additional job details

    https: // emploi.cnrs.fr/Offres/CDD/UMR8247-FRACOU-003/Default.aspx

    Required Research Experiences
  • RESEARCH FIELD
  • Chemistry › Physical chemistry

  • YEARS OF RESEARCH EXPERIENCE
  • 1 - 4

  • RESEARCH FIELD
  • Chemistry › Computational chemistry

  • YEARS OF RESEARCH EXPERIENCE
  • 1 - 4

    Offer Requirements
  • REQUIRED EDUCATION LEVEL
  • Chemistry: PhD or equivalent

  • REQUIRED LANGUAGES
  • FRENCH: Basic

    Contact Information
  • Organisation/Company: CNRS
  • Department: Institut de Recherche de Chimie Paris
  • Organisation Type: Public Research Institution
  • Website: https:// www. ircp.cnrs.fr
  • Country: France
  • City: PARIS 05
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