SEMINARS OF DEPARTMENT OF CHEMISTRUNIVERSITY OF CRETE
We invite you to attend the event
“Computational-guided advances in MOFs”
Prof. Guillaume Maurin
Université Montpellier, France
WEDNESDAY / JUNE 24, 2026 / 13:00
The lecture will be hosted on the Seminar room (Department of Chemistry)
Abstract
MOFs offer unparalleled structural tunability for energy and environmental applications. Yet, their vast chemical and structural diversity make exhaustive experimental screening unfeasible. Computational modelling, empowered by machine-learning (ML) methods now provides a powerful route to accelerate discovery and optimization. Our recent work shows how Machine Learning Potentials (MLPs) bridge quantum accuracy and large-scale efficiency, enabling predictive modelling of flexible frameworks that undergo structural transitions under external stimuli. In particular, MLPs capture strong host–guest interactions in MOFs with open metal sites, inaccessible to traditional force fields, allowing accurate predictions of adsorption and mechanical behaviour. Molecular modelling can also anticipate the flexibility of COFs and their adsorption properties with regard to diverse adsorbates. We also explore mixed-matrix membranes (MMMs) combining MOFs with polymers for gas separation. Through multiscale simulations, we reveal how polymer rigidity and MOF surface chemistry control interfacial pore structure and, consequently, gas transport. Importantly, we show that pore shape, beyond size, governs molecular selectivity. Together, these computational advances establish a rational design framework for nextgeneration MOFs and hybrid membranes, bridging atomistic insight with real-world performance.
Short CV
Guillaume Maurin is a Full Professor at the University of Montpellier and a dis8nguished Senior Chair at the Ins8tut Universitaire de France. His research focuses on developing and applying advanced modelling/numerical simula8on tools to aid the design of nanoporous MOFs and related membranes for energy and environmental applica8ons. So far he has published 400+ publica8ons.
