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Mohammed VI Polytechnic University

Postdoc in Computational Catalysis, Machine Learning and Reaction Kinetics Mohammed VI Polytechnic University in Morocco

Degree Level

Postdoc

Field of study

Computer Science

Funding

Available

Deadline

Nov 6, 2026

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Country

Morocco

University

Mohammed VI Polytechnic University

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Keywords

Computer Science
Chemistry
Chemical Engineering
Materials Science
Python Programming
Density Functional Theory
Chemical Kinetics
High Performance Computing
Physics
Interatomic Potential
ML

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About this position

Postdoctoral opportunity at Mohammed VI Polytechnic University (UM6P), Morocco in computational catalysis, machine learning, and reaction kinetics.

The Materials Science, Energy, and nano-engineering (MSN) department at UM6P is seeking a postdoctoral researcher to develop first-principles microkinetic models for heterogeneous catalytic reactions, supported by machine-learned interatomic potentials fine-tuned on in-house DFT data. The research focuses on catalytic systems such as ammonia synthesis, ammonia decomposition, and methane reforming, with coupling to reactor simulations to predict conversion and selectivity.

Key technical areas include plane-wave DFT, adsorption energetics, reaction barriers, surface coverages, configurational sampling, validation against withheld DFT data, and reproducible HPC workflows in Python. The role also includes publishing results, presenting at conferences, and contributing to the supervision of Master’s and PhD students.

Eligibility highlights: PhD in Chemical Engineering, Chemistry, Physics, Materials Science, Energy Engineering, or a closely related field; experience with Quantum ESPRESSO, VASP, CASTEP or equivalent; microkinetic modeling; reactor modeling; ML potential fine-tuning; heterogeneous catalysis/electrocatalysis/energy materials; ASE and pymatgen; HPC atomistic simulations; strong English; first-author publications preferred.

Application materials: one PDF containing a cover letter, CV, publication list, and two referees who are not UM6P faculty. The cover letter must describe one computational project personally carried out and explain ML potential fine-tuning experience, including DFT reference data and validation results.

Deadline: 2026-11-06.

Institution: Mohammed VI Polytechnic University (UM6P), Morocco.

Funding details

Available

What's required

PhD in Chemical Engineering, Chemistry, Physics, Materials Science, Energy Engineering or a closely related field. Required experience includes plane-wave DFT on catalytic surfaces using Quantum ESPRESSO, VASP, CASTEP or equivalent; developing microkinetic models from first-principles energetics; coupling reaction kinetics with reactor models; fine-tuning pretrained machine-learned interatomic potentials on DFT data and validating them; background in heterogeneous catalysis, electrocatalysis or energy materials; Python for atomistic work including ASE and pymatgen; HPC atomistic simulations; first-author peer-reviewed publications; excellent written and spoken English; ability to work independently and collaboratively. High-throughput DFT workflows, uncertainty quantification, and sensitivity analysis are advantageous.

How to apply

Prepare one PDF containing a cover letter, CV, publication list, and the names/contact details of two referees who are not UM6P faculty. The cover letter should describe one computational project you personally carried out and detail your ML potential fine-tuning experience, including DFT reference data and validation results. Submit via the linked application page.

More information can be found here

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