MolSimEng 2018 program

9:15. Welcome. Antonio Di Carlo

Chairman Matteo Maestri

9:30. Daniele Fazzi (University of Cologne, DE): “Molecular understanding of energy conversion processes"

10:00. Stefano Fabris (CNR-IOM, Trieste): "Modelling catalytic interfaces for solar energy conversion and usage"

10:30. Alberto Baggioli (Politecnico di Milano): "Can a whole nanoparticle accurately describe a single C60 fullerene when it comes to weak electrostatic interactions?"

10:45. Michele Cutini (Università degli Studi di Torino): "What is the Driving Force for Collagen Protein Folding? Insights from Hybrid DFT Simulations"

11:00. Coffee break

Chairman Alessandro De Vita

11:30. Gianpietro Moras (Fraunhofer Institute for Mechanics of Materials, Freiburg, DE): "Tribological evolution of materials interfaces: atomic-scale insights from computer simulations"

12:00. Guido Fratesi (Università degli Studi di Milano): "Lattice mismatch and spectroscopy of buckybowls on Ag(111)

12:15. Simona Achilli (Università degli Studi di Milano): "Enhanced Magnetic Hybridization of C60 on Fe(001) by a Two-Dimensional Cromium Oxide Layer"

12:30. Anu Baby (Università degli Studi di Milano-Bicocca): "Impact of alkali metal-doping on the electronic and optical properties of organic molecules absorbed on metal surfaces"

12:45. Fabio Gabas (Università degli Studi di Milano): "Ab-initio and force field molecular dynamics applied to vibrational spectroscopy: the case of Deoxyguanosine and Ac-Phe-Met-NH2"

13:00. Lunch and poster session

Chairman Matteo Tommasini

15:30. Luca Ghiringhelli (Fritz Haber Institute, Berlin, DE): "Data-driven materials science: statistical methods and infrastructure for learning maps of materials' properties"

16:00. Daniele Marchisio (Politecnico di Torino): "Multiscale modelling of soft matter: from molecular dynamics to computational fluid dynamics"

16:30. Antonio Tinti (Università di Roma La Sapienza): "Intrusion and Extrusion of Water in Hydrophobic Nanopores"

15:45. Alberto Giacomello (Università di Roma La Sapienza): "Self-Recovery Superhydrophobic Surfaces: Modular Design"

17:00. Conclusion and farewell. Guido Raos