Chemical Theory and Modelling Group
ChimieParisTech - PSL University

Ivan Mercurio studied Biotechnology at the University of Bari "Aldo Moro". In 2022 he won a grant for an Industrial PhD fellow in Biomolecular Science at the University of Campania "Luigi Vanvitelli" under the supervision of Prof. Roberto Fattorusso. The fellow is co funded by Next Generation EU and the sponsor IRBM - spa, a world-leading Contract Research Organization (CRO). During his PhD he focused on the expression and purification of protein for structural characterization analysis, merging both bio-physic (i.e. NMR, Bio-SAXS) and computational approaches (i.e. Molecular Dynamics). He joined the Chimie ParisTech in March 2025 as a Visiting PhD-student. His research will focus on application of QM/MM simulations for protein-metal ligands complexes under the supervision of Prof. Carlo Adamo and Dr. Davide Avagliano.

Alessandro Loreti obtained his Master's degree in Photochemistry in 2022 at the University of Bologna under the supervision of Prof. Marco Garavelli. He stayed in Bologna and since 2023, under the supervision of Prof. Artur Nenov, he is doing a Ph.D. in Chemistry focused on developing innovative computational methods for biochemical systems. During his 6-month stay, he will learn machine learning from Dr. Davide Avagliano and incorporate it into his previous works to obtain new algorithms to efficiently integrate different quantum-chemical methods.

Marion Menillet is a master student of the ICI PSL Master. She is currently doing her M2 internship under the supervision of Dr. Fanny d'Orlye and Dr. Davide Avagliano to computationally investigate the self-assembly properties of peptides for theranostic applications.

Niccolò Dipace is a master student in Supramolecular, materials and nanosystems at the University of Florence. Currently, he's undertaking his internship in Paris under the supervision of Ilaria Ciofini. In particular he's focusing on theoretically investigated to setup an adequate computational protocol rooted on DFT and TD-DFT on biocompatible, tunable, and reversible redox-responsive fluorescent metallocene-based probes.

Carlo Albani is a master student in Photochemistry and Molecular Materials at the University of Bologna. Currently, he's undertaking his internship in Paris under the supervision of Dr. Davide Avagliano, focusing on non-adiabatic dynamics. In particular he's focusing on the extension of the Ab-Initio Multiple Spawning (AIMS) algorithm in order to simulate a pump-probe experiment.

Maxime Ferrer studied Chemistry at the University Paul Sabatier in Toulouse before earning a master's in Theoretical Chemistry and Computational Modelling from Universidad Autónoma de Madrid in 2020. That same year, he began his PhD under Prof. Ibon Alkorta at the Instituto de Química Médica, CSIC, in Madrid. In 2024, he defended his thesis, Exploring the Mechanisms of CO₂ Capture by Intramolecular Frustrated Lewis Pairs. He then joined the CTM lab at Chimie ParisTech as a postdoctoral researcher in December 2024. Currently, he works under Thijs Stuyver, applying deep learning to automate and accelerate the exploration of chemical reactive space.