MolSimEng 2025

The sixth edition of the Molecular Simulation and Engineering workshop will place on Friday, October 17th 2025 at the Politecnico di Milano,

The event will take place  in the "Aula Pedeferri"  of DCMIC, in Building 6, Piazza Leonardo Da Vinci 32 (MM2 "Piola" station).

Attendance will be free as usual, subject to registration. Please use this form to register, by October 13th (the submission of abstracts for oral and poster presentations is already closed).

PROGRAM

8:45 REGISTRATION

9:15 WELCOME

Session 1: Materials & Structural Chemistry

9:30 Gianfranco Pacchioni (Università di Milano-Bicocca): "From Li clusters to nanocatalysis: a personal tour of 40 years of cluster chemistry"

10:10 Guido Fratesi (Università di Milano): "N-heterocyclic carbenes and ole?ns on metals and 2D materials: ab initio studies"

10:30 Antonino Famulari (Politecnico di Milano): "Structure and properties of hybrid metal-organic nanocages: a combination of molecular modelling and X-ray diffraction techniques"

10:50 BREAK & POSTER

Session 2: Machine Learning-based Modelling

11:20 Luigi Bonati (IIT Genova): "Unveiling catalytic dynamics via machine learning and enhanced sampling"

12:00 Antonio Tinti (EPFL Losanna): "Inherent structural descriptors via machine learning"

12:20 Giacomo Melani (ENI Novara): "Machine learning-accelerated DFT sampling of dynamical processes in catalysis and materials science"

12:40 LUNCH & POSTERS

Session 3: Soft Matter

14:40 Federico Fontana (IRCCS Casa Sollievo della Sofferenza, S. Giovanni Rotondo): "Computational design of self-assembling peptides for tissue engineering applications"

15:20 Nunzia Lauriello (Politecnico di Torino): "Dissipative Particle Dynamics as a computational tool to detect the morphology-rheology interplay in pluronic F68/water mixtures: a promising drug carrier"

15:40 Christian Silvio Pomelli (Università di Pisa): "Arsenic water decontamination by a bioinspired As-sequestering porous membrane"

16:00 BREAK & POSTERS

Session 4: Functional Assemblies & Dynamics

16:30 Massimo Mella (Università dell'Insubria): "Size-selective ion separation by polyelectrolytic brushes: tailoring system structure via molecular simulations"

16:50 Annalisa Cardellini (SUPSI Lugano): "Supramolecular cooperativity and monomer exchange dynamics through the lens of advanced sampling strategies"

17:10 Riccardo Conte (Università di Milano): "Semiclassical molecular dynamics for IR spectroscopy of molecules and materials"

17:30 FAREWELL

The workshop is part of the activities of the CECAM-IT-SIMUL node of the Centre Européen de Calcul Atomique et Moléculaire, and is organized in collaboration with the Department of Chemistry, Materials and Chemical Engineering "Giulio Natta" of the Politecnico di Milano.

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The Organizing Committee: Carlo Cavallotti, Alfonso Gautieri, Enrico Masoero, Guido Raos, Matteo Tommasini (Politecnico di Milano).