Offer Description

The position is funded within the DOMMINO project, a bilateral research collaboration between ICMAB-CSIC and Imperial College London aimed at generating fundamental knowledge for the development of next-generation organic energy technologies, including organic solar cells, thermoelectrics and electronic devices.

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. 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. Specific Requirements

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. Languages ENGLISH Level Excellent Research Field Chemistry » Computational chemistry Years of Research Experience 4
- 10 Additional Information

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

📌 Postdoctoral position in Modelling of Organic Materials (Barcelona)
🏢 Euraxess
📍 Barcelona