Scholarship for a PhD in Theoretical Chemistry / Chemical Physics 

within the Center of Molecular and Materials Modelling (CM3) at Hasselt University, under supervision by Prof. Dr. Michael S. Deleuze (awards by the World Association of Theoretically Oriented Chemists and by the Royal Flemish Academy of Belgium for Sciences and Arts), and in collaboration with Prof. Dr. Jeng-Da Chai (awards from the World Academy of Sciences and the International Society for Theoretical Chemical Physics) at the National Taiwan University. The scholarship is available for a period of 4 years. It consists of a first appointment of 2 years, followed by a prolongation of 2 years unless negative evaluation of the first period. The scholarship is subject to social security. Important computer facilities and a supporting international research environment are available for the candidate (for more information on our research activities, visit the website:

The candidate will prepare a PhD thesis within the framework of a project entitled “Quantum chemical study of large polycyclic aromatic hydrocarbons and graphene nanoislands using Density Functional Theory with fractional orbital occupations“, with financial support by the University of Hasselt. This project focuses on conceptual developments, code implementation within the quantum chemical Q-Chem 4.0 package of programs, quantitative parametrizations, testings and applications of a new quantum chemical method for studying the electronic structure, spin states, as well as the electric properties of large polycyclic aromatic hydrocarbons, as molecular models of finite graphene nanoislands and extended graphene nanoribbons, taking care of multi-reference (static correlation) effects, of structural and topological defects, of spin-orbit coupling interactions, and of the increasing influence of the basis set with increasing system size.

Master (5 years) or equivalent diploma (bvb. DEA) in chemistry, physics, or materials sciences, or civil engineering in chemistry, physics, or materials sciences. Students who will complete their study this year can also apply.


  • Specific research interests and skills in theoretical and computational sciences.
  • Ability for team work and for solving computer problems.
  • Communication skills (both oral and written).
  • Fluency in English.
  • Strong research interests in general.
  • Skills in didactics.


Prof. Dr. Michael S. Deleuze, tel +, fax +,


You can only apply online via de web site of Hasselt University (; vacancy 145/35/021) and this by Monday 1st June 2015 at the latest.

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