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PhD researcher (m/f/x) for computational chemistry (electronic and molecular structure theory)

Ruhr Universität Bochum -
Bochum

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Teilzeit

Leistungen

Sprachkenntnisse werden vermittelt
Flexible Arbeitszeiten

Qualifikationen

Doktorat
Ab Initio
Fortran
Master
Physik
Python
Deutsch

Vollständige Stellenbeschreibung

Faculty of Chemistry and Biochemistry :
Chair of Theoretical Chemistry
Quantum Chemistry

In order to fill a fixed-term position in part-time (26.6861 hours/week = 67%) by October 01, 2026, we are looking for 1

PhD researcher (m/f/x) for computational chemistry (electronic and molecular structure theory)

The Quantum Chemistry Group conducts cutting-edge research at the interface of theoretical method development and chemical application. The group focuses on high-accuracy ab initio approaches, particularly coupled-cluster methods, to describe electronic structure and excited states of molecular systems. Key research areas include spectroscopy, photochemistry, solvation effects, and heterogeneous catalysis, with an emphasis on environmental influences, in particular solvation effects, on molecular properties. Methodological advances such as integral approximations and local correlation techniques enable the treatment of increasingly large and complex systems. Together with an international team the group develops the world-wide used quantum chemistry software package TURBOMOLE, which is known for it highly efficient and robust implementations of electronic structure methods. The group contributes to this package e.g. with modern coupled cluster methods for applications in linear and non-linear electronic spectroscopy in gas and solution phase, but also apply electronic structure methods for elucidating chemical reaction mechanism in homogeneous and heterogeneous catalysis. This integrated approach supports applications ranging from energy-related catalysis to the prediction of optical and electronic properties in complex chemical environments.

We are looking for a highly motivated PhD researcher to develop advanced electronic structure methods for electronically excited states in solution and robust workflows for simulating emission and phosphorescence spectra of organic chromophores. The project combines code development with applications that demonstrate the potential of coupled-cluster response theory and modern solvation models for predicting optical properties relevant to OLED and TADF materials. The ideal candidate (m/f/x) will have a strong interest in theoretical chemistry, contribute to method and software development, and apply these approaches to challenging molecular systems in solution. The project is embedded in the RESOLV Cluster of Excellence, offering an interdisciplinary research environment.

Scope:

part-time

Duration:

fixed-term, 3 Jahre

Start:

by October 01, 2026

Apply by:

2026-07-31

Your tasks:

Extend high level coupled cluster methods for the calculation of emission spectra in solution
Development efficient work flows that combine different levels of electronic structure theory and methods for the simulation of spectra
Carry out detailed benchmark studies to validate the efficiency and accuracy of the developed approaches
Apply existing and newly developed methods to organic dyes to analyze experimental spectra and optical properties in solutionm
Presentation of the results in publications and national and international conferences
Involvement in national and international collaboration

Your profile:

Master of Science (MSc) degree in chemistry, physics, or a related field
Good knowledge of electronic structure theory and computational chemistry in general
Knowledge of programming languages (Python, Fortran)
Knowledge of the fundamentals of electronic spectroscopies would be an advantage
Highly motivated and with the drive to advance scientific research in the field of electronic structure theory and theoretical spectroscopy
A structured and independent approach to work with good communication and organisational skills
High degree of commitment and dedication, flexibility, ability to work in a team and problem-solving competence
Good command of English (written and spoken)

We offer:

Employment at one of the largest universities in Germany within the University Alliance Ruhr
Flexible working hours with consideration for study times
A job in the heart of the lively Ruhr metropolitan region with its diverse cultural offerings

The opportunity to participate as an active member of the development team to one of the leading quantum chemistry community software packages
Networking opportunities at national and international conferences and cooperation with national and international collaboration partners

Further information:

The position is salaried and based on the collective agreement of the Länder (TV-L). If the personal and collective agreement requirements are met, the employee will receive pay grade E13 TV-L TV-L.

Further information can be found at https://oeffentlicher-dienst.info/ (in German).

The place of work is Ruhr University Bochum.

The load of teaching will be calculated according to § 3 of Lehrverpflichtungsverordnung (state of North Rhine-Westphalia).

RUB sees itself as a university with an international presence. The campus languages are German and English. Competence in at least one of the two languages and the willingness to learn the other are a prerequisite. RUB provides corresponding free courses for employees.

German language courses are offered by the University Language Center (ZFA) in the field of German as a Foreign Language (DaF). https://www.daf.ruhr-uni-bochum.de/daf/mitarbeitende/index.html.en

The Staff Council has the right to participate in all selection interviews. At the request of a candidate (m/f/x), it will ensure its participation in the entire procedure. Please contact [email protected].

The Ruhr-Universität Bochum is one of Germany’s leading research universities, addressing the whole range of academic disciplines. A highly dynamic setting enables researchers and students to work across the traditional boundaries of academic subjects and faculties. To create knowledge networks within and beyond the university is Ruhr-Universität Bochum’s declared aim.

The Ruhr-Universität Bochum stands for diversity and equal opportunities. For this reason, we favour a working environment composed of heterogeneous teams, and seek to promote the careers of individuals who are underrepresented in our respective professional areas. The Ruhr-Universität Bochum expressly requests job applications from women. In areas in which they are underrepresented they will be given preference in the case of equivalent qualifications with male candidates. Applications from individuals with disabilities are most welcome.

Contact persons for further information:

Prof. Dr. Christof Haettig , [email protected], Tel.: +49 234 32 28082

Travel costs, accommodation costs and loss of earnings or other application costs for job interviews can unfortunately not be reimbursed.

We look forward to receiving your application via our online application portal by 2026-07-31. Please make sure to mention the reference number ANR 5609.

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