All Stories

  1. Thermally-induced covalent coupling of cobalt porphyrin molecules on Au(111)

    Article • Journal of Physics Condensed Matter, May 2025, Institute of Physics Publishing

    Dr. Rocío Sánchez-de-Armas

  2. Dinuclear Fe(II) Spin-Crossover Complex Deposited on the Au(111) Surface: Exploration Based on Quantum-Chemistry Calculations

    Article • Inorganic Chemistry, March 2025, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  3. Exploring the impact of nanoshaped ceria in the methanol decomposition reaction pathway for clean energy production

    Article • Applied Catalysis B Environment and Energy, February 2025, Elsevier

    Dr. Rocío Sánchez-de-Armas

  4. Conductance modulation in graphene/antiferromagnet van der Waals heterostructures induced by magnetic order

    Article • Nanoscale, January 2025, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

  5. Spin-state switching at the single-molecule level by distortion of the coordination sphere: validation based on quantum-chemistry calculations

    Article • Nanoscale, January 2025, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

  6. Mechanisms for the Spin‐State Switching of Strapped Ni‐Porphyrin Complexes Deposited on Metal Surfaces: Insights from Quantum Chemical Calculations

    Article • Small, November 2024, Wiley

    Dr. Rocío Sánchez-de-Armas

  7. Guest-dependent spin transitions in Hofmann-like FeII SCO metal–organic frameworks: hints from quantum chemistry calculations

    Article • Journal of Materials Chemistry C, January 2024, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

  8. Magnetic dimeric metal–porphyrin rings mechanically bonded around carbon nanotubes: the role of nanotube defects modulating magnetic properties

    Article • Nanoscale, January 2024, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

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

    Article • Materials Today Chemistry, June 2023, Elsevier

    Dr. Rocío Sánchez-de-Armas

  10. How complex–surface interactions modulate the spin transition of Fe(ii) SCO complexes supported on metallic surfaces?

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

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

    Article • Inorganic Chemistry Frontiers, January 2022, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

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

    Article • Nature Communications, March 2021, Springer Science + Business Media

    Dr. Rocío Sánchez-de-Armas

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

    Article • The Journal of Chemical Physics, January 2021, American Institute of Physics

    Carmen J. Calzado, Dr. Rocío Sánchez-de-Armas

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

    Article • Dalton Transactions, January 2021, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

  15. Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions

    Article • Nanoscale, January 2021, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

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

    Article • Chemistry - A European Journal, December 2020, Wiley

    Dr. Rocío Sánchez-de-Armas

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

    Article • Analytical Chemistry, November 2020, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

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

    Article • Chemical Engineering Journal, October 2020, Elsevier

    Dr. Rocío Sánchez-de-Armas

  19. π-Complexation for olefin/paraffin separation using aluminosilicates

    Article • Chemical Engineering Journal, January 2020, Elsevier

    Dr. Rocío Sánchez-de-Armas

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

    Article • The Journal of Physical Chemistry C, October 2019, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  21. Copper–nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations

    Article • Inorganic Chemistry Frontiers, January 2019, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

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

    Article • Dalton Transactions, January 2019, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

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

    Article • Chemistry - A European Journal, November 2018, Wiley

    Dr. Rocío Sánchez-de-Armas

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

    Article • ACS Applied Materials & Interfaces, April 2018, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

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

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

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

    Article • The Journal of Physical Chemistry B, February 2018, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

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

    Article • Applied Surface Science, July 2017, Elsevier

    Dr. Rocío Sánchez-de-Armas

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

    Article • ACS Catalysis, April 2016, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  29. Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study

    Article • The Journal of Physical Chemistry C, September 2015, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  30. Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate

    Article • The Journal of Physical Chemistry C, August 2015, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  31. On the nature of hydrogen bonds to platinum(ii) – which interaction can predict their strength?

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas

  32. One Site Is Enough: A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid

    Article • Chemistry - A European Journal, July 2013, Wiley

    Dr. Rocío Sánchez-de-Armas

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

    Article • The Journal of Chemical Physics, May 2012, American Institute of Physics

    Dr. Rocío Sánchez-de-Armas

  34. Coumarin derivatives for dye sensitized solar cells: a TD-DFT study

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas, Javier Fdez Sanz

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

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Dr. Rocío Sánchez-de-Armas

  36. Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Dr. Rocío Sánchez-de-Armas

  37. Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells

    Article • The Journal of Physical Chemistry C, May 2011, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  38. Electronic structure and optical spectra of catechol on TiO2nanoparticles from real time TD-DFT simulations

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr. Rocío Sánchez-de-Armas, Javier Fdez Sanz

  39. Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2Nanoclusters

    Article • Journal of Chemical Theory and Computation, September 2010, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  40. Methanol and Water Dissociation on TiO2 (110): The Role of Surface Oxygen

    Article • The Journal of Physical Chemistry C, October 2008, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  41. Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations

    Article • The Journal of Physical Chemistry C, July 2007, American Chemical Society (ACS)

    Dr. Rocío Sánchez-de-Armas

  42. Cylodextrins effects in the substitution reaction of 4,4′-bpy for the aquo ligand in aquopentacyanoferrate (II): An estimation of the binding constants of the reactant and the transition state to cyclodextrins

    Article • Chemical Physics, January 2006, Elsevier

    Dr. Rocío Sánchez-de-Armas