Publicaciones en colaboración con investigadores/as de Universidad de Sevilla (27)

2023

  1. How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?

    Physical chemistry chemical physics : PCCP, Vol. 25, Núm. 32, pp. 21673-21683

  2. Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks

    Materials Today Chemistry, Vol. 30

2022

  1. Spin-crossover Fe(ii) complexes on a surface: A mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations

    Inorganic Chemistry Frontiers, Vol. 9, Núm. 4, pp. 753-760

2021

  1. A photo-induced spin crossover based molecular switch and spin filter operating at room temperature

    Dalton Transactions, Vol. 50, Núm. 19, pp. 6578-6587

  2. Deposition of the Spin Crossover FeII–Pyrazolylborate Complex on Au(111) Surface at the Molecular Level

    Chemistry - A European Journal, Vol. 27, Núm. 2, pp. 712-723

  3. Spin-crossover complexes in nanoscale devices: Main ingredients of the molecule-substrate interactions

    Nanoscale, Vol. 13, Núm. 44, pp. 18702-18713

  4. Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules

    Nature Communications, Vol. 12, Núm. 1

  5. Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface

    Journal of Chemical Physics, Vol. 154, Núm. 3

2020

  1. Exploiting the π-bonding for the separation of benzene and cyclohexane in zeolites

    Chemical Engineering Journal, Vol. 398

  2. Transient Sub-nanosecond Soft X-ray NEXAFS Spectroscopy on Organic Thin Films

    Analytical Chemistry, Vol. 92, Núm. 23, pp. 15611-15615

  3. Π-Complexation for olefin/paraffin separation using aluminosilicates

    Chemical Engineering Journal, Vol. 380

2019

  1. Copper-nitroxide based breathing crystals: A unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations

    Inorganic Chemistry Frontiers, Vol. 6, Núm. 5, pp. 1228-1237

  2. Elucidating the Electronic Structure and Magnetic and Conducting Properties of μ-Oxo Mn-phthalocyanine [MnPc(CN)]2O Complex

    Journal of Physical Chemistry C

  3. Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal

    Dalton Transactions, Vol. 48, Núm. 36, pp. 13789-13798

2018

  1. Evaluation of the Giant Ferromagnetic π-d Interaction in Iron-Phthalocyanine Molecule

    Journal of Physical Chemistry A, Vol. 122, Núm. 6, pp. 1678-1690

  2. Light-Induced Spin Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from Periodic DFT+U Calculations

    Chemistry - A European Journal, Vol. 24, Núm. 71, pp. 18988-18997

  3. On the Electronic Structure of Cu Chlorophyllin and Its Breakdown Products: A Carbon K-Edge X-ray Absorption Spectroscopy Study

    Journal of Physical Chemistry B, Vol. 122, Núm. 6, pp. 1846-1851

2012

  1. Coumarin derivatives for dye sensitized solar cells: A TD-DFT study

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 1, pp. 225-233

  2. Molecular modification of coumarin dyes for more efficient dye sensitized solar cells

    Journal of Chemical Physics, Vol. 136, Núm. 19

2011

  1. Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study

    Computational and Theoretical Chemistry, Vol. 975, Núm. 1-3, pp. 116-121