PhD in Theoritical chemistry, Nano, Nanophysics

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”.

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.

Important computer facilities and a supporting international research environment are available for the candidate. All PhD students are expected to assist in the didactic tasks of the department of chemistry.

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 Flemisch 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.

Specific research interests and skills in theoretical and computational sciences

Good communication and reporting skills (both oral and written)

Ability for team work and for solving computer problems

Skills in didactics

Good knowledge of English

Master, Civil Engineer (or DEA) in Chemistry, Physics or Materials science (or equivalent).

Further information
Content job responsibilities:
Prof. dr. Michael DELEUZE, +32-11-268303,
Content terms of employment and selection procedure:

You can only apply online up to and including 01 June 2015.

Selection procedure
Preselection on the basis of CV. Interview with the selected candidates.