Publicaciones (88) Publicaciones en las que ha participado algún/a investigador/a

2014

  1. A DFT study of structural and electronic properties of ZnS polymorphs and its pressure-induced phase transitions

    Journal of the American Ceramic Society, Vol. 97, Núm. 12, pp. 4011-4018

  2. A probabilistic analysis about the concepts of difficulty and usefulness of a molecular ranking classification

    Current Computer-Aided Drug Design, Vol. 10, Núm. 2, pp. 107-114

  3. A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

    Computational and Theoretical Chemistry, Vol. 1040-1041, pp. 230-236

  4. A two-scale approach to electron correlation in multiconfigurational perturbation theory

    Journal of Computational Chemistry, Vol. 35, Núm. 22, pp. 1609-1617

  5. Analysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques

    Letters in Drug Design and Discovery, Vol. 11, Núm. 6, pp. 705-711

  6. Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones

    Bioorganic and Medicinal Chemistry, Vol. 22, Núm. 5, pp. 1568-1585

  7. Aplicación de la topología molecular a la predicción y optimización de la actividad repelente de mosquitos de derivados de la N-acypiperidina

    Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación, Núm. 6, pp. 19-26

  8. BODIPY dyes functionalized with 2-(2-dimethylaminophenyl)ethanol moieties as selective OFF-ON fluorescent chemodosimeters for the nerve agent mimics DCNP and DFP

    RSC Advances, Vol. 4, Núm. 31, pp. 15975-15982

  9. Biomimetic oxidation of pyrene and related aromatic hydrocarbons. Unexpected electron accepting abilities of pyrenequinones

    Chemical Communications, Vol. 50, Núm. 66, pp. 9372-9375

  10. Biopolymer colloids for controlling and templating inorganic synthesis

    Beilstein Journal of Nanotechnology, Vol. 5, Núm. 1, pp. 2129-2138

  11. Bright and stable light-emitting electrochemical cells based on an intramolecularly π-stacked, 2-naphthyl-substituted iridium complex

    Journal of Materials Chemistry C, Vol. 2, Núm. 34, pp. 7047-7055

  12. CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives

    Journal of Computational Chemistry, Vol. 35, Núm. 25, pp. 1815-1823

  13. Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

    Journal of Chemical Physics, Vol. 140, Núm. 10

  14. Can the hexagonal ice-like model render the spectroscopic fingerprints of structured water? Feedback from quantum-chemical computations

    Entropy, Vol. 16, Núm. 7, pp. 4101-4120

  15. Changes in the thermoelectric response of vitreous carbon due to the irradiation by γ-rays

    Radiation Effects and Defects in Solids, Vol. 169, Núm. 7, pp. 620-627

  16. Classification of Lactic Acid Bacteria against Cytokine Immune Modulation

    Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación, Núm. 6, pp. 27-37

  17. Classification of stilbenoid compounds by entropy of artificial intelligence

    Phytochemistry, Vol. 97, pp. 62-69

  18. Cluster solvation models of carbon nanostructures: Extension to fullerenes, tubes, and buds

    Journal of Molecular Modeling, Vol. 20, Núm. 6

  19. Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 46, pp. 25393-25403

  20. Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: Structural and electronic properties

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 10, pp. 4709-4719