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Date: Wed Mar 4 17:32:43 2020
Subject: 20.03.04 Postdoc crystallography/computational chemistry involving software development, University of Warsaw, Poland

Postdoc crystallography/computational chemistry involving software development, University of Warsaw, Poland

A position for adjunct (post doc) who will develop new models and software in a project at borderline of crystallography and computational chemistry entitled "Advancing quantum crystallography for better insight into structure and properties of crystals" is open for an application.

The postdoc will be responsible for progress in programming and creation of the software and model related to Hirshfeld Atom Refinement (HAR) method.

We expect a person with:

  • a PhD degree in chemistry or physics, informatics, mathematics or related fields,
  • experience in programming, preferred C++ and/or Python.
  • experience in a research involving computational modeling combined with development of related software/code is preferred
  • knowledge of crystallography, solid state physics, computational chemistry and numerical methods is an advantage
  • excellent analytical and problem-solving skills
  • ability to work independently and within a team

The ideal candidate would also have:

  • experience in ab-initio computational chemistry methods including those for large molecules
  • experience in quantum crystallography
  • experience in crystallographic refinement (especially in HAR)
  • familiarity with charge density related calculations

We offer:

  • A temporary contract with the University of Warsaw (full time position/employment contract) since 1th June 2020 till 30th September 2022.
  • Work in a friendly environment in a rapidly developing research field.
  • The total salary before tax is 15,000 PLN/month (i.e. ~10 000 PLN net, it is about 2350 euro which is 2.5 x more than the average salary in Poland )
  • The opportunity to present results during scientific conferences and in well-recognized scientific journals.

The project:
The project aims at creation and validation of new methods of extraction of more accurate and precise structural information (geometrical, electronic and thermal parameters) from single crystal X-ray diffraction (XRD) experiments than this is possible by using presently available methods of refinement of X-ray data. This will be achieved by advancing quantum crystallography methods (in particular extensions of Hirshfeld Atom Refinement HAR) well beyond the present state-of-the-art. The current implementation of HAR is, in practice, limited to a certain class of small molecules because for larger molecules computation are by far too long. Our application aims at a significant extension of capabilities of the HAR approach to cover a broader range of systems which can be in practice investigated with the method as well as drastically speed up related calculations.

The application form with instructions can be found at:
https://crystal.chem.uw.edu.pl/wp-content/uploads/2020/02/har_ogloszenie_2020_en-1.pdf
Please apply before May 5, 2020.



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