Summary:
The Institute of Chemical Technology ITQ (UPV-CSIC) in Valencia is offering a fully funded PhD position in the Advanced Materials for Novel Transformations Group. The project, “AI-Enabled Defect Engineering and Mechanistic Discovery in MFI Zeolites”, focuses on combining computational chemistry, machine learning, and advanced characterization to study defects in zeolites and their catalytic performance.
PhD Position in Computational Catalysis and Machine Learning, Valencia, Spain
Designation: PhD Student / Pre-doctoral Fellow
Research Area:
- Computational Chemistry
- Machine Learning for Chemistry
- Heterogeneous Catalysis / Zeolite Science
- Density Functional Theory (DFT) and Molecular Simulations
Location: Valencia, Spain (Institute of Chemical Technology ITQ, UPV-CSIC)
Eligibility/Qualification:
- Bachelor’s degree in Chemistry
- Master’s degree in Theoretical Chemistry or related fields by the contract-signing date
- Strong interest or background in at least one of:
- DFT/molecular simulation
- Machine learning applications in chemistry
- Zeolite/heterogeneous catalysis
Job Description:
The PhD candidate will:
- Characterize structural defects in zeolites and their effect on catalytic performance
- Understand why defect-containing zeolite samples outperform defect-free analogues
- Develop AI-driven tools for automated analysis and mechanistic interpretation of large datasets
- Gain expertise in periodic DFT calculations, neural network potentials, automated reaction-network exploration, and scientific large language model agents
- Collaborate closely with experimental researchers in zeolite synthesis, characterization, and catalytic testing
- Pursue a Doctoral Thesis under the Sustainable Chemistry Program at Universitat Politècnica de València
Contract Details / Salary:
- Three-year pre-doctoral contract (renewable for a fourth year)
- Competitive salary as per CSIC regulations
- Contract start date: October 2026
How to Apply:
Send your motivation letter and CV to:
- Dr. Pau Ferri-Vicedo: pafervi2@itq.upv.es
- Dr. Mercedes Boronat: boronat@itq.upv.es
Last Date for Apply: June 15, 2026
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