Postdoctoral Researcher in Atomistic Modelling for Energy Storage and Conversion Materials

Postdoctoral Researcher in Atomistic Modelling for Energy Storage and Conversion Materials

CIC energiGUNE

Vitoria-Gasteiz, Spain

JOB DESCRIPTION:

CIC energiGUNE is looking for a Postdoctoral Researcher to join the Atomistic & Molecular Modelling for Catalysis Group. The group offers a dynamic, multidisciplinary environment focused on modelling catalytic reactions and developing workflows and AI models for accelerated catalyst design.

The candidate will actively contribute to the computational modelling and design of materials for energy conversion and storage, including green hydrogen production and the sustainable synthesis of fuels and chemical feedstocks.

Responsibilities include presenting research in group meetings, and participating in project meetings and scientific conferences.

The successful candidate will contribute to the following research tasks:

• Modelling the restings states of novel catalytic materials under relevant experimental conditions.
• Conducting mechanistic studies to determine the thermodynamics and kinetics of key reaction pathways, including deactivation processes.
• Screening and fine-tuning catalysts to enhance performance.
• Developing workflows and machine learning algorithms to accelerate catalyst design (optional).

Group: Atomistic & Molecular Modelling for Catalysis Group.

Requirements:

• PhD in Chemistry, Physics, Computational Chemistry, Nanoscience, Chemical Engineering, or a related field.
• Strong background in modelling (electro)catalytic processes using periodic density functional theory (DFT) is essential.
• Proficiency in programming skills.
• Skills to work effectively as part of a team, and actively support other group members while collaborating with project partners
• Excellent oral and written communication skills in English.
• The following skills will be highly valued:
  • Proficiency in plane wave DFT codes like VASP and Quantum Espresso.
  • Programming experience in Python.

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