Computational study of on-surface catalysis induced by ligh

On surface synthesis is an emerging field that aims to adapt traditional organic chemistry reactions to the fabrication of atomically precise low-dimensional nanostructures. This has been made possible thanks to the catalytic properties of surfaces and their 2D confinement. Despite the rapid development of this field, there are still key fundamental aspects that require additional efforts. One of the main problems is the strong interaction of nanostructures with the catalytic metal surface that results in a real impeachment for applications due to the difficulty of decoupling the nanostructures from the surface. To solve this, the community, and the host group, have turned its attention to the use of photoreactions on an insulator for the formation of these nanostructures and low-dimensional materials without the use of thermal catalyzed processes on a metal surface.The scientific objective of this fellowship is to develop computational tools to rationalize, and finally predict, possible photochemical reaction pathways of organic molecules deposited on surfaces. In particular we have three main objectives: create a virtual screening method for the study of molecular self-assembly on surface; study the effect of surface, substituent and self-assembly in the absorption spectrum of the molecule and a computational study of the photo reaction that can takes places on the surface. For these objectives we will take advantage of the computational tools developed during the phD and postdoc of the applicant for others fields, like biochemistry and wet chemistry, and apply them and develop new ones for the field of on-surface photochemistry together with the host-group . This synergistic approach, together with the experience and facilities of the host and collaborators, will lead to the successful completion of the project and to the strengthening the career development of the Researcher.