Scientific Employee (m/f/d) / PhD position / Theoretical & Computational Chemistry

At the Institute of Theoretical Chemistry in the faculty of Mathematics and Natural Sciences of Heinrich Heine University Düsseldorf a post as a

Scientific Employee (m/f/d)

(67,00 %, pay grade 13 TV-L)

is to be occupied at the earliest possible date. The employment is initially limited for a period of 36 months. It is a qualification position in the sense of the Act of Academic Fixed-Term Contract (Wissenschaftsvertragsgesetz -WissZeitVG), which is to promote the scientific qualification of the employee.

The Research Training Group ModISC proposes to study and modulate Intersystem Crossing (ISC) in molecules by chemical substitution and by varying the molecular environment. It promotes and fosters interdisciplinary research seeking for a deeper understanding of emission enhancement by controlling ISC from singlet to triplet and its reverse. Closely related to this highly topical research, a cross-curricular PhD training program is offered, taking into special consideration diverse scientific backgrounds of the candidates. Further information on the projects of GRK2482 can be found on our website www.modisc.hhu.de.

Project C2 of GRK 2482 aims at the development and application of efficient theoretical methods to describe ISC and IC in solvents and complex environments. For device fabrication, luminescent dyes are typically embedded into amorphous polymeric matrices (e.g. PMMA). These materials provide a rigid environment which take additional influence on the dyes‘, but also provide a certain potential for specific optimization. Together with experimentalists, we will analyse the interactions of organic chromophores with these surroundings in order to suggest targets for functional design of their environments.

Your tasks:

• structure modelling of PMMA-matrices with molecular mechanics methods
• application of density functional theory, ab initio methods and combined QM/MM methods to obtain photophysical properties of organic molecules in complex environments

Our requirements:

• an above average completed scientific university education (M.Sc. / M.A. / Diploma / Magister) in the field of theoretical chemistry, theoretical physics or in a related discipline (at least 2.0 according to the German grading system)
• proven experience in the usage of quantum mechanical methods for excited states
• good command of English
• knowledge of force field and QM/MM methods and programming/scripting skills would be desirable