In 2010 the physical-chemistry department at the University Rovira i Virgili awarded me with a PhD which received the recognition of the Best Thesis in Computational Chemistry in 2011. I moved to University College London as the computational lead in EPSRC funded programmes investigating carbon dioxide reduction catalysed by iron sulfides and oxide surfaces in direct collaboration with experimental groups. This successful research activity was recognised in 2012 when I was awarded the Ramsay Memorial Fellowship Trust allowing me to develop further in the field of materials and catalytic chemistry. I was appointed a University Research Fellow (URF) in 2015, and later on, lecturer (2019) at the School of Chemistry in Cardiff University to investigate supported nanostructures’ surface dynamic and durability, and their application in catalysis related to energy and environmentally friendly processes. My research is based on computer simulation linking materials composition and atomic structure to the reactivity of relevance to chemistry and sustainable industry. My background and skills, especially my research record in nanoparticles and heterogeneous catalysis, have given me special insight into the dynamic activity of the interfaces and their effect on structure stabilities, which are crucial for conducting a smart design of materials and catalysts. My research, hence, aims to improve the energy efficiency and sustainability of chemical process driven by understanding of the structure-activity-stability relationship.