Organisation/Company Instituto de Tecnología Química Research Field Chemistry » Computational chemistry Researcher Profile First Stage Researcher (R1) Positions Master Positions Application Deadline 15 Jun 2026 - 23:59 (Europe/Madrid) Country Spain Type of Contract Temporary Job Status Full-time Hours Per Week 40 Offer Starting Date 1 Oct 2026 Is the job funded through the EU Research Framework Programme? Other EU programme Is the Job related to staff position within a Research Infrastructure? No

Offer Description

The Advanced Materials for Novel Transformations Group of the Institute of Chemical Technology ITQ (CSIC-UPV) in Valencia offers a PhD position linked to the project entitled "AI-Enabled Defect Engineering and Mechanistic Discovery in MFI Zeolites", funded by the “la Caixa” Foundation within the Junior Leader Postdoctoral Fellowships Program.

Structural defects in zeolites, such as silanol nests associated with framework vacancies, critically influence their catalytic performance, yet their atomic-scale origin and role in reactivity remain poorly understood. The project addresses this open problem by integrating high-throughput Density Functional Theory, machine-learning interatomic potentials, and automated transition-state search pipelines with advanced experimental characterization.

The research is organized around three aims

- Systematic characterization of silanol defects and their topological impact on zeolite pores




- Mechanistic understanding of why defect-containing zeolite samples can outperform defect-free analogues
- Development of an AI-driven agent for automated validation and mechanistic interpretation of large simulation datasets.

The project is led by Dr. Pau Ferri Vicedo within the group of Dr. Mercedes Boronat, and benefits from a unique environment at ITQ, where computational work is developed in direct collaboration with experimental researchers covering zeolite synthesis, advanced characterization, and catalytic testing. The candidate will develop a versatile computational profile acquiring expertise in periodic DFT calculations, neural network potentials, automated reaction-network exploration, and scientific large language model agents, all applied to chemically and industrially relevant problems at the frontier of zeolite science.

Candidate requirements

- Bachelor’s degree in Chemistry
- Holding a Master's Degree in Theoretical Chemistry or related topics by the contract-signing date.
- Background or strong interest in at least one of the following: DFT/molecular simulation, machine learning for chemistry, or zeolite/heterogeneous catalysis.

Contract details

Three-year pre-doctoral contract, renewable for a fourth year, with competitive salary in accordance with CSIC regulations.

Contract-signing date

October 2026.

Deadline for applications

June 15th, 2026

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📌 PhD POSITION IN COMPUTATIONAL CATALYSIS AND MACHINE LEARNING (Madrid)
🏢 Talent
📍 Madrid