Martínez Ruiz, José Ignacio

During my research career I have covered the study of a large variety of nanostructured functional materials from a theoretical and "in silico" perspective: graphene and graphitic nanomaterials, transition-metal dichalcogenides (TMDCs) and oxides, organic 2D-layers and low-dimensional nanostructures in organic/metal (O-M) and organic/metal-oxide (O-MO) interfaces, multi-stimuli responsive 2D-coordination polymers, SiC-based and other organometallic clusters, or polycyclic aromatic hydrocarbons (PAHs), among others. All the analyses on these materials have been carried out from a highly interdisciplinary approach, involving fields such as chemistry, physics, and computational science, towards the guidance of multidisciplinary Material Science experimentalists on the basis of an efficient, fast and trustable theoretical pre-filtering of materials across dimensionality and their nanostructured versions on demand of the specific targeted functionalities. Among my researching interests I highlight the theoretical modeling and first-principles simulation of low-dimensional functional materials and processes involving them, and the development of simple and predictive first-principles-based descriptors across dimensionality of materials (from small clusters/nanoparticles, nanowires/tubes and layered materials, to their extended surfaces and crystal bulks).