Argitalpenak (85) ANDRES AGUADO RODRIGUEZ argitalpenak

2021

  1. 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

    Acta Materialia, Vol. 220

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

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 43, pp. 24685-24698

2020

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

    Nanoscale, Vol. 12, Núm. 39, pp. 20432-20448

  2. Modeling the Electronic and Geometric Structure of Nanoalloys

    Nanoalloys: From Fundamentals to Emergent Applications, Second Edition (Elsevier), pp. 75-113

2019

  1. Computational characterisation of structure and metallicity in small neutral and singly-charged cadmium clusters

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 23, pp. 12321-12334

2018

  1. Are zinc clusters really amorphous? A detailed protocol for locating global minimum structures of clusters

    Nanoscale, Vol. 10, Núm. 40, pp. 19162-19181

2017

  1. Nanoscale reactivity of ZnxMg20−x investigated by structural and electronic indicators

    Corrosion Science, Vol. 124, pp. 35-45

2016

  1. Nanoparticles: Neither solid nor liquid

    Nature Materials, Vol. 15, Núm. 9, pp. 931-933

2015

  1. A new magnetic superatom: Cr@Zn17

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 42, pp. 28033-28043

  2. Insulating or metallic: Coexistence of different electronic phases in zinc clusters

    Angewandte Chemie - International Edition, Vol. 54, Núm. 7, pp. 2111-2115

  3. Structural, vibrational, and magnetic properties of FeCoOn0/+ (n = 1-6) bimetallic oxide clusters

    Journal of Physical Chemistry C, Vol. 119, Núm. 20, pp. 11200-11209

  4. Zn17 Superatom Cage Doped with 3d Transition-Metal (TM) Impurities (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu)

    Journal of Physical Chemistry C, Vol. 119, Núm. 49, pp. 27838-27847

2013

  1. An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters

    Recent Progress in Orbital-free Density Functional Theory (World Scientific Publishing Co.), pp. 55-145

  2. Electronic shell and dynamical coexistence effects in the melting of aluminum clusters: An interpretation of the calorimetric experiments through computer simulation

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 14, pp. 2397-2403

  3. Modeling the electronic and geometric structure of nanoalloys

    Nanoalloys (Elsevier Inc.), pp. 75-111

  4. Modeling the electronic and geometric structure of nanoalloys

    Nanoalloys: From Fundamentals to Emergent Applications (Elsevier), pp. 75-111

  5. Structures, relative stabilities, and electronic properties of potassium clusters Kn (13≤n≤80)

    Computational and Theoretical Chemistry, Vol. 1021, pp. 135-143

2012

  1. Discovery of magnetic superatoms and assessment of van der Waals dispersion effects in Cs n clusters

    Journal of Physical Chemistry C, Vol. 116, Núm. 12, pp. 6841-6851

  2. Neutral and charged gallium clusters: Structures, physical properties and implications for the melting features

    Nanoscale, Vol. 4, Núm. 20, pp. 6481-6492

  3. On the electric dipole moments of small sodium clusters from different theoretical approaches

    Chemical Physics, Vol. 399, pp. 252-257