PhD position in Computational Materials Chemistry, Amsterdam.

A PhD position in Computational Materials Chemistry is available in the Department of Theoretical Chemistry at the Vrije Universiteit (VU) Amsterdam in The Netherlands under the supervision of Ivan Infante.

Job Description:

We invite highly motivated and skilled candidates to apply for this vacant PhD position. The successful candidate will work on the development of complex Python workflows to automatize quantum chemical calculations with machine learning libraries. The idea is to browse thousands to millions of metalorganic structures that can be potentially employed in the synthesis of colloidal semiconductor quantum dots. By including realistic experimental conditions in the screening protocol, this project aims at providing an unprecedented realism in the prediction of suitable precursors, and avoid lengthy trial-and-error syntheses and redundant calculations. The best precursor candidates will be proposed to experimental colleagues that will ultimately test these structures.

Quantum dots are considered prime candidates for biomedical applications, lighting, display technology, solar cells and photodetectors. These applications have taken a dramatic improvement in the last years: the record efficiency of QD solar cells has reached 13.4% and major display manufacturers like Sony and Samsung started using QD phosphors in their display lines.

This project will be carried out in close collaboration with the Netherlands eScience center, which will support the whole duration of the project with dedicated software engineer personnel.

The Netherlands eScience Center supports and reinforces multidisciplinary, data and computational intensive research through creative and innovative use of digital technologies in all its manifestations. They stimulate enhanced Science (eScience) by focusing on collaboration with universities, research institutions and industry. Their aim to change scientific practice by making large-scale big data analysis and computation possible across multiple scientific disciplines in order to achieve scientific breakthroughs.

This project will also be carried out in a joint effort between theory and experiment, in partnership with the group of Zeger Hens (University of Ghent, Belgium) who is a leading expert in quantum dot synthesis and characterization.

Job Requirements

  • Finished Master Degree in Chemistry, Physics, Computer Science or related field.
  • Provable experience in Python programming language and Python libraries such as Numpy, Scipy, Scikit-learn, etc.
  • Some experience with the computational methodologies that will be employed in the project (e.g. Density Functional Theory) and quantum chemical packages like CP2k, ADF, or ORCA.
  • Good written and verbal communication skills in the English language.
  • Willing of relocating and experience (extended) periods of time abroad.
  • Capable of working in an interdisciplinary team of researchers and industrial partners.

Conditions of Employment

The employment contract consists of a full-time job for a 4-year period at the VU. The position is available from the 1st of May 2018 but there is (some) flexibility concerning the starting date. The salary will be in accordance with university regulations for academic personnel, and ranges from € 2222,- gross per month up to a maximum of € 2840,- gross per month based on a full time employment, plus 8.3% end-of-year bonus and 8% holiday allowance (data obtained from Collective Agreement Dutch Universities as of July 2017; these numbers may change). Foreign employees working in the Netherlands have also the right of a 30% tax reduction if a number of conditions are
There is no application deadline, but interested candidates should submit their CV preferably before
February 15, 2018.
Interested candidates should contact and send their CV to


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