Publications (34) María Del Rocio Sanchez De Armas publications

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. Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites

    ACS Applied Materials and Interfaces, Vol. 10, Núm. 19, pp. 16911-16917

  3. 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

  4. 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

2017

  1. Investigation of the structural anisotropy in a self-assembling glycinate layer on Cu(100) by scanning tunneling microscopy and density functional theory calculations

    Applied Surface Science, Vol. 409, pp. 111-116

2016

  1. Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction

    ACS Catalysis, Vol. 6, Núm. 5, pp. 2923-2929