Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study

Çetin, Yarkin Aybars; Escorihuela, Laura; Martorell Masip, Benjamí; Serratosa, Francesc

Pertenece a la colección PC:1236

TÍTULO:

Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study - PC:4436

Handle:

https://hdl.handle.net/20.500.11797/PC4436

Tipos de datos:	Experimental data; Simulation data
Autor:	Çetin, Yarkin Aybars; Escorihuela, Laura; Martorell Masip, Benjamí; Serratosa, Francesc
Publicado por (editorial):	Universitat Rovira i Virgili (URV)
Acción del progama de financiación:	European Commission (EC): H2020-NMBP-14-2018-814426 European Commission (EC): H2020-NMBP-TO-IND-2019-862195 Generalitat de Catalunya (ES): 2021SGR-00111
Tipo de documento:	info:eu-repo/semantics/other
Año de publicación de la dataset:	2024
Grupo de investigación:	ASCLEPIUS - Smart Technology for Smart Healthcare
Identificador del investigador:	0000-0003-2456-5949; 0000-0002-6350-2396; 0000-0002-7759-8042; 0000-0001-6112-5913
Publicaciones relacionadas:	Çetin, Y. A., Escorihuela, L., Martorell, B., & Serratosa, F. (2025). Revisiting water adsorption on TiO2 and ZnO surfaces: An scc-dftb molecular dynamics study. ACS Omega.doi: 10.1021/acsomega.4c07557
Palabras clave:	Molecular Dynamics; Computational Chemistry; Titania; Zinc Oxide
Idioma:	en
Departamento:	Enginyeria Informàtica i Matemàtiques
DOI de la publicación relacionada:	10.1021/acsomega.4c07557
Materia:	Chemistry; Other
Derechos de acceso:	info:eu-repo/semantics/openAccess
DOI:	10.34810/data1411
Título del conjunto de datos:	Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study

Descripción:	This dataset houses Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study. The dataset shares the DFTB-level computational information and file content of the figures included in the related publication. The dataset has two main folders: “FIGURE 1 and 2_Insets” and “FIGURE 3.” In the “FIGURE 1 and 2_Insets” folder, computational data to reproduce Figure 1 and Figure 2 in the publication are provided. Each inset in these analogous figures is labeled with its row and column numbers. Each inset includes "doublesys.xyz", "geom.out.xyz", "NetChargedSystem.xyz" files. Molecular Dynamics (MD) trajectory provided in "geom.out.xyz". The geometry in the every trajectory step is repeated with one more unit cell in the z dimension and provided in "doublesys.xyz". Net charges of atoms are calculated and provided in "NetChargedSystem.xyz" file for "doublesys.xyz" file. Additionally, the “Figures” folder is available in the same location and includes the files to plot Figure 1 and Figure 2 with the “.agr” extension. These are named with the figure names in the publication. In the “FIGURE 3” folder, computational chemistry model geometries are provided in subfolders A, B, and C. The publication Figure 3 labels were kept the same in naming of these dataset folders.
Título:	Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study
Tipo:	info:eu-repo/semantics/other Experimental data; Simulation data
Coautor:	Enginyeria Informàtica i Matemàtiques ASCLEPIUS - Smart Technology for Smart Healthcare
Materia:	Chemistry; Other Molecular Dynamics; Computational Chemistry; Titania; Zinc Oxide
Fecha:	2024
Idioma:	en
Formato:	Universitat Rovira i Virgili (URV)
Autor:	Çetin, Yarkin Aybars Escorihuela, Laura Martorell Masip, Benjamí Serratosa, Francesc
Derechos:	info:eu-repo/semantics/openAccess
Editor:	Universitat Rovira i Virgili (URV)
Fecha alta repositorio:	2025-04-24

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