Doctoral student in theoretical chemistry (PA2020/4227)
University of Lund

Doctoral student in theoretical chemistry (PA2020/4227)

Sweden 24 Jan 2021


University of Lund
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State University
Host Country
24 Jan 2021
Study level
Opportunity type
Eligible Countries
This opportunity is destined for all countries
Eligible Region
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Lund University was founded in 1666 and is repeatedly ranked among the world’s top 100 universities. The University has 40 000 students and more than 8 000 staff based in Lund, Helsingborg and Malmö. We are united in our efforts to understand, explain and improve our world and the human condition.

The Faculty of Science conducts research and education within Biology, Astronomy, Physics, Geosciences, Chemistry, Mathematics and Environmental Sciences. The Faculty is organized into nine departments, gathered in the northern campus area. The Faculty has approximately 1500 students, 330 PhD students and 700 employees.

Job description

The student will develop and apply methods to determine, interpret and improve structures from X-ray and neutron crystallography with theoretical calculations (quantum chemistry and molecular dynamics). In particular, the student will:

  • enhance the method of quantum refinement by interfacing it to more widely used open-source software, like Phenix, Refmac, ORCA and MOPAC
  • develop new methods to joint neutron and X-ray refinement
  • evaluate the use of electrostatics in neutron refinement
  • develop automatic methods to determine the positions of hydrogen atoms in neutron structures, both for the protein and for water molecules
  • investigate whether it is possible to employ molecular dynamics simulations to predict the positions of water molecules or protons in crystal structures
  • employ the developed methods to study proteins of great scientific interest.

The student will not perform the experimental crystal growth and data collection.



MSc or civil engineer or an equivalent education in chemistry, physics, crystallography, bioinformatics or similar. At least one of the first three point in the next section must be strongly fulfilled (i.e. a major ingredient in the MSc project or similar).


  • Practical experience of computational chemistry methods (quantum chemistry, molecular dynamics, force-field parametrisation, etc.)
  • Practical experience with crystallography
  • Programming skills in Python, C++, Fortran, Java or similar. Experience of software development.

In addition, courses in quantum mechanics, statistical mechanics, physical chemistry, mathematics and crystallography are qualifying.

The successful candidate should have good grades, be able to work independently and have good power of initiative.

Students with basic eligibility for third-cycle studies are those who- have completed a second-cycle degree- have completed courses of at least 240 credits, of which at least 60 credits are from second-cycle courses, or- have acquired largely equivalent knowledge in some other way, in Sweden or abroad.

The employment of doctoral students is regulated in the Swedish Code of Statues 1998: 80. Only those who are or have been admitted to PhD-studies may be appointed to doctoral studentships. When an appointment to a doctoral studentship is made, the ability of the student to benefit from PhD-studies shall primarily be taken into account. In addition to devoting themselves to their studies, those appointed to doctoral studentships may be required to work with educational tasks, research and administration, in accordance with specific regulations in the ordinance.

Type of employment
Limit of tenure, four years according to HF 5 kap 7§.

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