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Ab initio study of lithium decoration of popgraphene and hydrogen storage capacity of the hybrid nanostructure

Vega Hierro, Andrés

; Gallego del Hoyo, Luis Javier; Lebon, Alexandre; Álvarez Zapatero, Pablo

; Herrero, Andrés (2021)

Why are Zn-rich Zn–Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process

Álvarez Zapatero, Pablo

; Lebon, Alexandre; Aguilera del Toro, Rodrigo Humberto

; Aguado Rodríguez, Andrés

; Vega Hierro, Andrés

(2021)

Static structure, collective dynamics and transport coefficients in the liquid Li-Pb alloy. An ab initio molecular dynamics study

Alemany, M. M. G.; Souto Casares, Jaime; González Tesedo, Luis Enrique

; González Fernández, David José

(2021)

A neural network potential for searching the atomic structures of pure and mixed nanoparticles. Application to ZnMg nanoalloys with an eye on their anticorrosive properties

Álvarez Zapatero, Pablo

; Vega Hierro, Andrés

; Aguado Rodríguez, Andrés

(2021)

Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study

Vega Hierro, Andrés

; Cabria Álvaro, Iván

; Gallego del Hoyo, Luis Javier; Torres Cabrera, María Begoña; Lebon, Alexandre (2021)

Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios

Aguilera del Toro, Rodrigo Humberto

; Aguilera Granja, Juan Faustino; Torres Cabrera, María Begoña; Vega Hierro, Andrés

(2021)