The Team

Principal Investigator

Rocio Semino is associate professor in physical chemistry and computational modelling in Sorbonne University, Paris, France. Her research contributes to understanding the structural and dynamical aspects that underlie a large variety of processes involving condensed matter systems, such as proton conduction in aqueous media and under confinement, polymer composites structure and compatibility, challenging gas separations via porous materials-based membranes, formation of aggregates of porous materials nanoparticles in polymer matrices and the self-assembly of porous materials. She has recently been awarded an ERC Starting Grant to develop a multiscale modelling methodology to study the self-assembly of metal-organic frameworks.   


PhD Researchers

Cecilia Alvares has started her PhD in 2021 cosupervised with Guillaume Maurin. She is currently developing coarse grained models for metal-organic frameworks and their polymer-based binary composites. She is interested in statistical mechanics, calculus, python coding and molecular dynamics simulations.


Sahar Andarzi Gargari has started her PhD in 2023. She is working in studying the nucleation and crystal growth of metal-organic frameworks via computer simulation techniques within the MAGNIFY projet.


Postdoctoral Researchers

Emilio Mendez has joined us for a postdoc in 2023. He is working in developing computational methods to study the nucleation and crystal growth of metal-organic frameworks within the MAGNIFY projet.



Mariana Sosa has visited the group as part of her PhD in May/June 2022. Her thesis, directed by Martín Negri at the Universidad de Buenos Aires, Buenos Aires, Argentina, deals with the study of the electrochemical properties of polymers and polymer-based composites from an experimental point of view. During her visit, she studied BTEX adsorption in Metal-Organic Frameworks and their Polymer composites by force field based Monte Carlo Simulations.


Salvador R. G. Balestra joined us as postdoctoral researcher in 2019-2020. He studied the early stages of self-assembly of ZIF-8 and its crystal decomposition via metadynamics simulations implementing a force field that includes metal-ligand reactivity. He is currently a Research Fellow in Physics and Materials Science at the Universidad Pablo de Olavide, Sevilla, Spain.