Publications in collaboration with researchers from Universidad Autónoma de Madrid (81)

2024

  1. Optoelectronic properties of electron-acceptor molecules adsorbed on graphene/silicon carbide interfaces

    Communications Materials, Vol. 5, Núm. 1

  2. Semiquantum versus quantum methods for grazing-incidence fast-atom diffraction: Influence of the wave-packet size

    Physical Review A, Vol. 109, Núm. 4

  3. Single-Molecule Conductance of Neutral Closed-Shell and Open-Shell Diradical Indenofluorenes

    Journal of the American Chemical Society

  4. Tailoring single-molecule conductance with structured graphene electrodes

    Applied Surface Science, Vol. 646

2022

  1. A simple model to engineer single-molecule conductance of acenes by chemical disubstitution

    Nanoscale, Vol. 14, Núm. 2, pp. 464-472

  2. Engineering the HOMO-LUMO gap of indeno[1,2-b]fluorene

    Journal of Materials Chemistry C, Vol. 10, Núm. 32, pp. 11775-11782

  3. Graphene grown on transition metal substrates: Versatile templates for organic molecules with new properties and structures

    Surface Science Reports, Vol. 77, Núm. 4

  4. Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes

    Journal of Physics Condensed Matter, Vol. 34, Núm. 43

  5. Stereodynamics effects in grazing-incidence fast-molecule diffraction

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 32, pp. 19541-19551

2021

  1. Efficient photogeneration of nonacene on nanostructured graphene

    Nanoscale Horizons, Vol. 6, Núm. 9, pp. 744-750

  2. Evaluation of the role of graphene-based Cu(i) catalysts in borylation reactions

    Catalysis Science and Technology, Vol. 11, Núm. 10, pp. 3501-3513

  3. Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 13, pp. 7768-7776

  4. Single-Molecule Conductance of 1,4-Azaborine Derivatives as Models of BN-doped PAHs

    Angewandte Chemie - International Edition, Vol. 60, Núm. 12, pp. 6609-6616

  5. Theoretical study of structural and electronic properties of 2H-phase transition metal dichalcogenides

    Physical Review B, Vol. 103, Núm. 19

2020

  1. Accurate simulations of atomic diffractive scattering from KCl(0 0 1) under fast grazing incidence conditions

    Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 476, pp. 1-9

  2. Defect formation in a graphene overlayer on ruthenium under high pressure

    Physical Review B, Vol. 102, Núm. 7

2019

  1. Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions

    Journal of Computational Chemistry, Vol. 40, Núm. 6, pp. 794-810

  2. Performance of van der Waals DFT approaches for helium diffraction on metal surfaces

    Journal of Physics Condensed Matter, Vol. 31, Núm. 13

  3. Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 28, pp. 15879-15887

  4. Quantum Stereodynamics of H2 Scattering from Co(0001): Influence of Reaction Channels

    Journal of Physical Chemistry C, Vol. 123, Núm. 26, pp. 16223-16231