Martins, Frederico F. (Date of defense: 2023-10-09)
Density functional theory (DFT) was postulated almost 60 years ago and equipped chemists with a powerful framework to simulate, in silico, the behavior of chemical systems. Despite its widespread utility, ...
Álvarez Yebra, Rubén (Date of defense: 2023-11-07)
Cavitands are macromolecules with a permanent cavity where smaller molecules or ions can be accommodated. The hydrophobic cavity of these supramolecules allows the binding of other molecules though ...
Escayola Gordils, Sílvia (Date of defense: 2024-05-14)
Aromaticity is a widely used concept in the prediction, design, and understanding of key aspects related to reactivity, structure, and properties of molecules. Linked to cyclic or three-dimensional ...
Besalú Sala, Pau (Date of defense: 2024-05-20)
In this PhD thesis, we explore the fundamental properties of molecules and materials that shape their behavior and potential applications in science and technology. Specifically, we focus on developing ...