Publicacións (77) Publicacións de José María Mercero Larraza

2024

  1. Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications

    International Journal of Hydrogen Energy, Vol. 89, pp. 233-253

  2. Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**

    ChemCatChem, Vol. 16, Núm. 3

  3. Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt2X Nanoclusters

    ChemPhysChem, Vol. 25, Núm. 12

  4. Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 16, pp. 12619-12627

2023

  1. Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 5

  2. Natural orbital functional theory studies of all-metal aromaticity: The Al3−anion

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 229-248

  3. Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins

    Journal of Organic Chemistry, Vol. 88, Núm. 2, pp. 972-987

  4. Rules governing metal coordination in Aβ-Zn(ii) complex models from quantum mechanical calculations

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 40, pp. 27618-27627

2022

  1. Building machine learning assisted phase diagrams: Three chemically relevant examples

    AIP Advances, Vol. 12, Núm. 7

  2. Does the composition in PtGe clusters play any role in fighting CO poisoning?

    Journal of Chemical Physics, Vol. 156, Núm. 17

  3. Electron delocalization in clusters

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications (Elsevier), pp. 19-39

  4. Erratum: Does the composition in PtGe clusters play any role in fighting CO poisoning? (J. Chem. Phys. (2022) 156 (174301) DOI: 10.1063/5.0089179)

    Journal of Chemical Physics

  5. Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2

    ChemPhysChem, Vol. 23, Núm. 5

2021

  1. Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

    Theoretical Chemistry Accounts, Vol. 140, Núm. 6

  2. Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning

    ChemPhysChem, Vol. 22, Núm. 15, pp. 1603-1610

2019

  1. Asymmetric Synthesis of Adjacent Tri- and Tetrasubstituted Carbon Stereocenters: Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes

    Chemistry - A European Journal, Vol. 25, Núm. 53, pp. 12431-12438

2017

  1. The aromaticity of dicupra[10]annulenes

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 14, pp. 9669-9675

2016

  1. Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

    Journal of Chemical Physics, Vol. 144, Núm. 11

  2. The electron-pair density distribution of the 1,3πu excited states of H2

    Canadian Journal of Chemistry, Vol. 94, Núm. 12, pp. 998-1001

  3. The stability of biradicaloid: Versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 17, pp. 11879-11884