Browsing by Author "Irigoyen Urtasun, Mikel"
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Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
Irigoyen Urtasun, Mikel; Matxain Beraza, Jon Mattin ; Ruipérez Cillán, Fernando (Frontiers Media, 2022)[EN] The introduction of dynamic bonds in polymeric materials facilitates the emergence of new functionalities, such as self-healing capacity. Understanding the role of the molecular structure in the efficiency of the ... -
Excitaciones colectivas en clusters de aluminio y derivados
Irigoyen Urtasun, Mikel (2016-11-30)En este trabajo se han caracterizado y estudiado as excitaciones colectivas de los clústeres derivados mediante dopaje de berilio y magnesio del clúster de Al-13, i.e. (Be@Al12)2, (Mg@Al12)2-, (Al@BeAl11)-2 y (Al@MgAl11 ... -
Theoretical study of dichalcogenides as building blocks for efficient self-healing materials
Irigoyen Urtasun, Mikel (2021-07-21)In this thesis, the self-healing properties of a great variety of dichalcogenide-based materials including homonuclear S-S and Se-Se, and heteronuclear S-Se bonds, have been studied. In order to do so, both ab initio ...