The SIESTA method for ab initio order- N materials simulation

• The role of point defect reconstructions and polycyclic aromatic hydrocarbons in silicate dust preservation

  2024 Monthly Notices of the Royal Astronomical Society article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  6

  citations
• Independent and coherent transitions between antiferromagnetic states of few-molecule systems

  2023 Physical review. B./Physical review. B article Materials Science Magnetism in coordination complexes Open access

  3

  citations
• Functionalized electrodes embedded in nanopores: read‐out enhancement?

  2022 Chemistry - An Asian Journal article Engineering Nanopore and Nanochannel Transport Studies Open access

  1

  citations
• Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy

  2022 ACS Earth and Space Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• Common workflows for computing material properties using different quantum engines

  2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

  40

  citations
• Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

  2021 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  13

  citations
• Inelastic electron tunneling spectroscopy for probing strongly correlated many-body systems by scanning tunneling microscopy

  2020 Physical review. B./Physical review. B article Physics and Astronomy Quantum and electron transport phenomena Open access

  18

  citations

7 results