Postdoctoral Researcher — AI-Driven Molecular Simulations

ICIQ; Tarragona; On-site; EUR 34,000 - 42,000; Full time

Benefits offered by this job

3-year contract

November 2026 start

International research environment

Flexible working hours

Good transport access

Job summary

ICIQ invites applications for a Postdoctoral Researcher to join Prof. Núria López’s group in Catalonia.

You will develop hierarchical DT technologies for waste-to-value solutions, focusing on MLPI tuning, simulations, and analysis within a dynamic, international research team. The role includes documentation, reporting, and presenting results at scientific events, with a 3-year full-time contract and November 2026 incorporation.

Qualifications

• PhD in Chemistry or Physics.
• Proven background in Computational Modelling, Molecular Dynamics, Python, Monte Carlo, QM, DFT and ab initio techniques.
• Fluent in English (C1 level minimum).

Responsibilities

• Developing new software for the fine-tuning of Machine Learning Interatomic Potentials (MLPIs) and writing code.
• Running the corresponding simulations and analyzing their results.
• Writing documentation, reports and articles and present results at scientific events.

Skills

Computational Modelling

Molecular Dynamics

Python

Monte Carlo

QM/DFT/ab initio

Education

PhD in Chemistry or Physics

Tools

MLPI coding

DFT

Monte Carlo methods

Job description

ICIQ invites applications for a Postdoctoral Researcher to join Prof. Núria López’s group in Catalonia.

You will develop hierarchical DT technologies for waste-to-value solutions, focusing on MLPI tuning, simulations, and analysis within a dynamic, international research team. The role includes documentation, reporting, and presenting results at scientific events, with a 3-year full-time contract and November 2026 incorporation.