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

  • Identification data

    Identifier:  PC:4445
    Handle: https://hdl.handle.net/20.500.11797/PC4445
    Authors:  Çetin, Yarkin Aybars; Martorell Masip, Benjamí; Serratosa, Francesc
    Abstract:
    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.

  • Others:

    Document type: info:eu-repo/semantics/other
    DOI: 10.34810/data1423
    Related publications: Adsorption of Guanine on Oxygen-Deficient TiO2 Surface: A Combined MD-DFTB/DFT Strategydoi: https://doi.org/10.1021/acsomega.4c05806
    Research group: ASCLEPIUS - Smart Technology for Smart Healthcare
    Departament: Enginyeria Informàtica i Matemàtiques
    Author: Çetin, Yarkin Aybars; Martorell Masip, Benjamí; Serratosa, Francesc
    Repository ingest date: 2025-04-24
    Dataset publication year: 2024
    Subject matter: Chemistry; Other
    Researcher identifier: 0000-0003-2456-5949; 0000-0002-7759-8042; 0000-0001-6112-5913
    Related publication's DOI: 10.1021/acsomega.4c05806
    Language: en
    Published by (editorial): Universitat Rovira i Virgili (URV)
    Access rights: info:eu-repo/semantics/openAccess
    Data type: Experimental data; Simulation data
    Abstract: 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.

  • Keywords:

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

  • Documents:

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