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Now showing items 11-20 of 30

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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)

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)

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)

First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

G. del Río, Beatriz; Pascual, Carlos; Rodríguez, O.; González Tesedo, Luis Enrique

; González Fernández, David José

(2020)

Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids

Gómez González, Víctor; Otero Mato, J. Manuel; Montes Campos, Hadrián; García Andrade, Xabier; García Fuente, Amador; Vega Hierro, Andrés

; Carrete, Jesús; Cabeza, Oscar; Gallego, Luis J.; Varela, Luis M. (2020)

Incorporating charge transfer effects into a metallic empirical potential for accurate structure determination in (ZnMg)N nanoalloys

Álvarez Zapatero, Pablo

; Vega Hierro, Andrés

; Aguado Rodríguez, Andrés

(2020)

Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents

Aguilera del Toro, Rodrigo Humberto

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

(2020)

First principles study of liquid uranium at temperatures up to 2050 K

González Del Rio, Beatriz

; González Tesedo, Luis Enrique

; González Fernández, David José

(2020)

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