Postdoctoral position in Modelling of Organic Materials (DOMMINO Project)
We offer a postdoctoral position in computational materials science within the DOMMINO project, a collaborative project between ICMAB-CSIC (Spain) and Imperial College London (UK) aimed at advancing organic energy technologies and coordinated by Prof. Mariano Campoy-Quiles (ICMAB-CSIC). The successful candidate will lead theoretical and computational activities concerned with the structure-property relationships that control electrical transport and thermal transport in organic semiconductors, the coupling between these, and the mechanisms of doping organic semiconductors. The successful candidate will work closely with experimental and theoretical partners across the consortium. They will be co-supervised by Prof. Jenny Nelson (Imperial College London), and Dr. Riccardo Rurali (ICMAB-CSIC).
Main tasks:
• Develop atomistic and coarse-grained models of the structure and dynamics of molecular semiconductors, including conjugated polymers.
• Perform molecular dynamics simulations to investigate structural organization and molecular connectivity.
• Carry out electronic-structure calculations to explore the impact of structure on electronic properties and charge transport mechanisms.
• Calculate the thermal conductivity of systems of interest using molecular dynamics models.
• Develop and validate theoretical models exploring the connection between thermal conductivity and electronic mobility in different classes of material.
• Study the mechanism of polaron formation and dynamics, including the role of doping, and its influence on electronic and thermal transport,
• Collaborate with experimental researchers to interpret electrical and thermal transport measurements and establish structure-property relationships.
• Provide support in molecular modelling techniques to other consortium members
• Disseminate results through publications and conference presentations.
Key responsibilities:
• Lead the computational research activities of the relevant work package (WP1) within the DOMMINO project.
• Coordinate modelling efforts with project partners at ICMAB-CSIC and Imperial College London.
• Develop skills in relevant methods to assist the research.
• Contribute to project reporting and scientific deliverables.
• Support the supervision of students and junior researchers where appropriate.
• Contribute to the visibility of the project through publications, presentations and collaborative activities.
Requirements including language skills, if applicable:
• PhD in Physics, Chemistry, Materials Science, Chemical Engineering or a related field.
• Proven experience in molecular modelling and atomistic simulations of materials.
• Proven expertise in designing, running and analysing molecular dynamics simulations.
• Experience with electronic structure methods, including DFT or related approaches.
• Excellent programming and data analysis skills.
• Track record in leading the writing up of research articles for publication.
• Excellent command of written and spoken English.
Additional desirable skills
• Experience in the structural characterization and modelling of molecular and soft materials.
• Experience of transport phenomena in soft electronic materials
• Experience of scripting on high performance computer systems
• Experience of coding in python, Julia and other scientific computing languages
Personal skills & others:
• Strong analytical and problem-solving abilities.
• Scientific creativity and curiosity.
• Capacity to work in an international and multidisciplinary environment.
• Excellent organizational and communication skills.
• Motivation to collaborate closely with both theoretical and experimental researchers.
What it will also be valued (previous experience):
• Experience in organic semiconductors and conjugated polymers.
• Experience in charge transport modelling.
• Interest in and/or experience with thermal transport phenomena and simulations.
• Experience with multiscale modelling approaches linking molecular structure to macroscopic properties.
• Experience in high-performance computing environments.
• International research experience and a strong publication record.
We Offer:
- Type of contract: Full-time postdoctoral research contract (Doctor Fuera de Convenio 2). The researcher will be employed at ICMAB-CSIC and will carry out secondment(s) at Imperial College London.
- Length: 20 months, with the possibility of extension for up to 35 months total, subject to project funding and performance.
- Salary: Gross annual starting salary of 49.068,72 EUR, corresponding to the applicable CSIC professional group for this position, plus any annual salary updates established by CSIC regulations.
Key dates and How to apply:
To apply for the positions, kindly provide:
- a letter of motivation including a 1-page statement of your research interests, relevant skills and experience;
- a CV including publication list, and copies of relevant certificates; and
- names and contact details of three referees willing to write confidential letters of recommendation.
All materials should be attached as a single PDF file (max. size 5MB).
For interested applicants, please submit your application via this form ("Apply" button).
Deadline
The closing date for all applications is 20th September 2026. However, in the interest of gender equality, this may be extended until the ratio between female and male applicants is reasonable. Shortlisted candidates will be interviewed and asked to introduce their profile at the CSIC Bolsa de Trabajo (https://www.bolsatrabajo.csic.es/bolsa_trabajo/).
Enquiries
For further information about the project the applicant should contact, Prof. Mariano Campoy Quiles at