Conjunts de dades de producció científicaEnginyeria Informàtica i Matemàtiques

Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy

  • Datos identificativos

    Identificador:  PC:4445
    Handle: https://hdl.handle.net/20.500.11797/PC4445
    Autores:  Çetin, Yarkin Aybars; Martorell Masip, Benjamí; Serratosa, Francesc
    Resumen:
    This dataset houses Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy. The dataset shares the DFT-level computational information and file (used in the VASP program) content of the figures included in the related publication and its Supporting Material. The dataset contains separate folders for Figure 2, Figure 4, Figure S10, Figure S11, and Figure S12. Under these folders, the figure insets of the article's figures are also divided into folders bearing their own names. Finally, under each figure inset folder, ACF.dat, AVF.dat, BCF.dat, CHGCAR, CONTCAR, DOSCAR, POTCAR, OUTCAR, and an “image” file representing the mentioned geometry are presented. To note, the information contained in the Figure 2 folder (with folders Figure S10, Figure S11, Figure S12) can be used to reproduce Figure 3 in the publication. Furthermore, the Figure 2 folder provides information related to Bader charge analysis figures in supporting material. The information presented in the “Figure 4” folder is also related to figures S13 and S14 in the Supporting Material of the related publication. Lastly, the Figure S11 folder can be used to obtain Figure 1 in the publication.

  • Otros:

    Tipo de documento: info:eu-repo/semantics/other
    DOI: 10.34810/data1423
    Publicaciones relacionadas: Adsorption of Guanine on Oxygen-Deficient TiO2 Surface: A Combined MD-DFTB/DFT Strategydoi: https://doi.org/10.1021/acsomega.4c05806
    Grupo de investigación: ASCLEPIUS - Smart Technology for Smart Healthcare
    Departamento: Enginyeria Informàtica i Matemàtiques
    Autor: Çetin, Yarkin Aybars; Martorell Masip, Benjamí; Serratosa, Francesc
    Fecha alta repositorio: 2025-04-24
    Año de publicación de la dataset: 2024
    Materia: Chemistry; Other
    Identificador del investigador: 0000-0003-2456-5949; 0000-0002-7759-8042; 0000-0001-6112-5913
    DOI de la publicación relacionada: 10.1021/acsomega.4c05806
    Idioma: en
    Publicado por (editorial): Universitat Rovira i Virgili (URV)
    Derechos de acceso: info:eu-repo/semantics/openAccess
    Tipos de datos: Experimental data; Simulation data
    Resumen: This dataset houses Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy. The dataset shares the DFT-level computational information and file (used in the VASP program) content of the figures included in the related publication and its Supporting Material. The dataset contains separate folders for Figure 2, Figure 4, Figure S10, Figure S11, and Figure S12. Under these folders, the figure insets of the article's figures are also divided into folders bearing their own names. Finally, under each figure inset folder, ACF.dat, AVF.dat, BCF.dat, CHGCAR, CONTCAR, DOSCAR, POTCAR, OUTCAR, and an “image” file representing the mentioned geometry are presented. To note, the information contained in the Figure 2 folder (with folders Figure S10, Figure S11, Figure S12) can be used to reproduce Figure 3 in the publication. Furthermore, the Figure 2 folder provides information related to Bader charge analysis figures in supporting material. The information presented in the “Figure 4” folder is also related to figures S13 and S14 in the Supporting Material of the related publication. Lastly, the Figure S11 folder can be used to obtain Figure 1 in the publication.

  • Palabras clave:

    Computational Chemistry; Molecular Dynamics; Titania; Guanine; DFT Calculation
    Chemistry; Other

  • Documentos:

    DocumentPrincipal

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