Publicaciones en colaboración con investigadores/as de Instituto de Ciencia de Materiales de Madrid (25)

2024

  1. Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons

    Nanomaterials, Vol. 14, Núm. 9

2019

  1. Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi level

    Carbon, Vol. 154, pp. 211-218

  2. Transport and optical gaps in amorphous organic molecular materials

    Molecules, Vol. 24, Núm. 3

2018

  1. Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads

    Physical Review B, Vol. 98, Núm. 15

2017

  1. Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?

    Journal of Physical Chemistry Letters

2016

  1. Herringbone Pattern and CH–π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons

    ChemPhysChem, Vol. 17, Núm. 21, pp. 3548-3557

2015

  1. Can model Hamiltonians describe the electron-electron interaction in π-conjugated systems?: PAH and graphene

    Journal of Physics Condensed Matter, Vol. 27, Núm. 46

2014

  1. Role of potassium orbitals in the metallic behavior of K3 picene

    Physical Review B - Condensed Matter and Materials Physics, Vol. 90, Núm. 3

2013

  1. Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules

    Physical Review B - Condensed Matter and Materials Physics, Vol. 87, Núm. 12

2012

  1. Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

    Physical Review B - Condensed Matter and Materials Physics, Vol. 85, Núm. 16

2011

  1. PPP Hamiltonian for polar polycyclic aromatic hydrocarbons

    European Physical Journal B, Vol. 81, Núm. 2, pp. 253-262

2010

  1. Fit of pariser-parr-pople and hubbard model Hamiltonians to charge and spin states of polycyclic aromatic hydrocarbons

    Physical Review B - Condensed Matter and Materials Physics, Vol. 81, Núm. 8

2009

  1. Magnetic molecules created by hydrogenation of polycyclic aromatic hydrocarbons

    Physical Review B - Condensed Matter and Materials Physics, Vol. 79, Núm. 9

  2. Magnetism in hydro- and dehydrogenated benzene

    Physica Status Solidi (C) Current Topics in Solid State Physics

2008

  1. Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts

    International Journal of Quantum Chemistry

2007

  1. Hubbard Hamiltonian for the hydrogen molecule

    Physical Review B - Condensed Matter and Materials Physics, Vol. 75, Núm. 19

2005

  1. Molecular electronics with gaussian98/03

    Computational Chemistry: Reviews Of Current Trends, Vol. 9 (World Scientific Publishing Co.), pp. 1-46

2004

  1. Conductance fluctuations in metallic nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 70, Núm. 4

  2. Electronic transport and vibrational modes in a small molecular bridge: H2in Pt nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 69, Núm. 4

2003

  1. Analysis of scanning tunneling spectroscopy experiments from first principles: The test case of C60 adsorbed on Au(111)

    ChemPhysChem, Vol. 4, Núm. 4, pp. 388-392