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.
Description
Background
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.
www.uhasselt.be/theochem
Task description
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.
Profile
* 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
Diploma
Master, Civil Engineer (or DEA) in Chemistry, Physics or Materials science (or equivalent).
Final-year students are (likewise) encouraged to apply.
Employment
Scholarship for a period of 2 x 2 years (with evaluation after 2 years).
Nr of positions available : 1
Research Fields
Chemistry - Physical chemistry
Career Stage
Early stage researcher or 0-4 yrs (Post graduate)
Research Profiles
First Stage Researcher (R1)
Benefits
Scholarship for a period of 2 x 2 years (with evaluation after 2 years).