Computer simulations of dynamically-reactive molecular systems
keywords CATALISYS, DEEP LEARNING, HOST-GUEST SYSTEMS, METALS, MOLECULAR DYNAMICS, MOLECULAR INTERACTIONS, NANOPARTICLES, PATTERN RECOGNITION, PHYSICAL CHEMISTRY, QUANTUM MECHANICAL SIMULATIONS, STATISTICAL MECHANICS, SUPRAMOLECULAR CHEMISTRY, SURFACE CHEMISTRY
Reference persons GIOVANNI MARIA PAVAN
Research Groups COMPUTATIONAL PHYSICAL CHEMISTRY (CPC) LABORATORY
Thesis type MODELING AND SIMULATION
Description In natural systems, chemical reactions occur in dynamic regimes, finely tuned and controlled by intermolecular interactions and supramolecular principles. Notable examples are enzymes, which selectively bind reactants and exquisitely regulate their conversion into products. Learning how to design artificial molecular systems with similar programmable reactive properties would be a revolution in chemistry and catalysis. However, elucidating the factors that control reactivity in systems in which reactants and products are in continuous exchange and embedded in a complex dynamic network is not easy.
Stemming from the ERC Consolidator grant project "DYNAPOL", this thesis aims at investigating the physical-chemical principles that control reactivity in dynamic regimes in various types of systems via a combination of multiscale molecular modeling, advanced simulations and machine learning approaches.
See also https://www.gmpavanlab.com/
Notes During the thesis, the student will have the opportunity to work in close contact with worldwide renowned researchers and scientists, national and international academic and industrial partners.
Deadline 07/09/2023 PROPONI LA TUA CANDIDATURA