The Team

Rocio Semino is an associate professor in physical chemistry and computational modelling in Sorbonne University carrying out her research at the Physico-chimie des Electrolytes et Nanosystèmes Interfaciaux (PHENIX) laboratory. Rocio obtained her PhD at the University of Buenos Aires, Argentina, in 2014 and after two postdoctoral positions at the University of Montpellier, France, and at the EPFL in Switzerland, she was recruited as a maître de conférences in 2018 in France.  Her research lies at the interface of computational chemistry, molecular modelling, and materials science, focused on studying interfaces, self-assembly and phase transitions of porous materials. She holds an ERC Starting Grant since 2022, which focuses on understanding the molecular mechanisms underlying the formation and self-assembly of metal-organic frameworks, or MOFs. To address these questions, her work combines multiscale molecular modelling and enhanced-sampling techniques, such as metadynamics, with machine-learning approaches. Email: rocio.semino[at]sorbonne-universite.fr

Hari Haran Sudhakar has started his PhD in 2023 co-supervised with Alessandra Serva. He is working on the development and implementation of dual resolution atomistic/ coarse grained simulation approaches to model complex interfaces.

Email: hari-haran.sudhakar[at]sorbonne-universite.fr

Akanksha Nawani has started her PhD in 2024. She studies the nucleation and crystal growth of metal-organic frameworks via computer simulation techniques within the MAGNIFY project.

Email: akanksha.nawani[at]sorbonne-universite.fr

Emilio Mendez has joined us for a postdoc in 2023. He develops computational methods to study the amorphization and crystal growth of metal-organic frameworks within the MAGNIFY project.

Email: emilio.mendez[at]sorbonne-universite.fr 

Sangita Mondal started her postdoctoral stay with us in 2025. She develops coarse grained methods to study the amorphization and crystal growth of metal-organic frameworks within the MAGNIFY project.

Email: sangita.mondal[at]sorbonne-universite.fr

Anjali Gaur started her postdoctoral stay with us in 2025, in a joint project with Mathieu Salanne and Alessandra Serva. She develops machine learning force fields to model batteries within the HIPOBAT project.

Email: anjali.gaur[at]sorbonne-universite.fr

Fernanda Rodrigues Leivas started her postdoctoral stay with us in 2025, in a joint project with Mathieu Salanne and Alessandra Serva. She studies Na-ion batteries within the HIPOBAT project.

Email: fernanda.leivas_rodrigues[at]sorbonne-universite.fr

Maria Esteve Rochina started her postdoctoral stay with us in 2025, in a joint project with Mathieu Salanne and Alessandra Serva within the HIPOBAT project. She studies transport properties within Na-based solid electrolytes.

Email: maria.esteve_rochina[at]sorbonne-universite.fr

Naved Akhtar started his postdoctoral research with us in 2025, co-supervised by Georges Mouchaham (IMAP laboratory) and myself. He studies the self-assembly of metal-organic frameworks via a combination of synthesis and advanced characterization experiments, in complement to our computational efforts in the topic.

Email: naved.akhtar[at]sorbonne-universite.fr

Santiago Betran Muñoz is a PhD candidate at the University of Zaragoza, he is visiting us to model adsorption of photoactive molecules in MOFs.