Seminario Quantum Chemistry Meets Artificial Intelligence to Understand Complex Molecular Processes across Biology, Materials, and Cultural Heritage

Understanding complex molecular processes requires bridging accurate molecular-scale descriptions with chemically relevant models applicable to real systems. In this seminar, I will show how the integration of quantum chemistry and artificial intelligence provides a coherent framework to address this challenge across biomolecular systems, functional materials, and cultural-heritage-related compounds.

The talk will start from small- to medium-sized molecules as essential building blocks for the construction of reliable, chemically meaningful databases. These datasets enable the development of continuous, chemically based molecular descriptors, designed to explore chemical spaces of manageable size while retaining physical interpretability. High-level gas-phase quantum-chemical calculations, combined with high-resolution rotational and vibrational spectroscopy, will be presented as a key strategy to disentangle intrinsic molecular properties from environmental effects.

Building on this reference picture, the role of intermolecular interactions, bulk effects, and molecular dynamics in solution will be discussed to rationalize how realistic environments modify structure, energetics, and spectroscopic observables. Finally, I will illustrate how virtual reality and immersive visualization tools can connect microscopic molecular information to macroscopic behavior, providing an intuitive bridge between theory, experiment, and applications.