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Date: Thu Dec 27 10:53:07 2018
Subject: 18.12.27 PhD Position in Computational Chemistry, Karlsruhe Institute of Technology
PhD position: Quantum chemical studies of degradation mechanisms in
organic electronics

Job description: The PhD position is available in the Research Training
Group (RTG) 2450 "Tailored Scale-Bridging Approaches to Computational
Nanoscience" ( within Research Project P2
"Degradation Mechanisms in Organic Electronics". The quantum chemical
aspect of Research Project P2 is the modeling of excited states of
relevant (charged) molecular building blocks by employing a range of
quantum-chemistry methods such as time-dependent density-functional
theory, the Bethe-Salpeter equation, and approximate linear-response
coupled-cluster theory, embedded in the environment of the organic-
electronics material, to understand the degradation which leads to
reduced lifetimes of the material.

The objectives of the PhD project are twofold. One objective is to
develop further the ab initio methods required for RTG-specific
computations, with emphasis on time-dependent density-functional theory
applied to molecular systems with emphasis on energy- and charge transport
and their degradation mechanisms. The second objective is to apply a wide
range of computational chemistry methods and program packages for the
cross-sectional support of other research projects of the RTG.

Personal qualification: M.Sc. degree in chemistry with emphasis on method
development and applications in the area of ab initio quantum chemistry.
Detailed knowledge of at least one major quantum chemistry program
package and solid programming experience in FORTRAN are required. 

Organizational unit: Institute of Physical Chemistry (IPC)

Salary: The salary is based on the wage agreement for public service in
the state Baden-Wuerttemberg (TV-L, 75% E 13).

Starting date: 1 April 2019

Contract duration: Limited to 3 years.

Contact persons: For further information, please contact Dr. Hoefener,
phone: +49 721 608-43321, e-mail: sebastian.hoefener2(a), or
Prof. Klopper, phone: +49 721 608-47263, e-mail: willem.klopper(a) 

Application: Please send your application until 31 January 2019 as
a single pdf file by email to sabine.holthoff(a)
See for further information about
what this pdf file should include.

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