SCC-DFTB/MD simulation: guanine-TiO2 adsorption model

Çetin, Yarkin Aybars

Pertenece a la colección PC:1236

TÍTULO:

SCC-DFTB/MD simulation: guanine-TiO2 adsorption model - PC:4159

Handle:

https://hdl.handle.net/20.500.11797/PC4159

Autor:	Çetin, Yarkin Aybars
Publicado por (editorial):	Universitat Rovira i Virgili (URV)
Tipo de documento:	info:eu-repo/semantics/other
Año de publicación de la dataset:	2024
Identificador del investigador:	0000-0003-2456-5949
Publicaciones relacionadas:	Prediction of Electronic Density of States in Guanine-TiO2 Adsorption Model based on Machine Learning
Palabras clave:	Molecular Dynamics; Computational Chemistry; Titania; Guanine; Machine Learning
Idioma:	en
Departamento:	Enginyeria Informàtica i Matemàtiques
DOI de la publicación relacionada:	10.1016/j.csbr.2024.100008
Materia:	Chemistry
Derechos de acceso:	info:eu-repo/semantics/openAccess
DOI:	10.34810/data1312
Título del conjunto de datos:	SCC-DFTB/MD simulation: guanine-TiO2 adsorption model

Descripción:	This dataset houses simulation data for “SCC-DFTB/MD simulation: guanine-TiO2 adsorption model.” This set of simulations is a continuation of the set used in the related publication (https://doi.org/10.1016/j.csbr.2024.100008) and mentioned in its dataset (https://doi.org/10.34810/data1223). This dataset shares Self Consistent Charge Density Functional Tight Binding Molecular Dynamics (SCC-DFTB/MD) simulation data of horizontally oriented guanine molecule adsorption on an Anatase-(101), (96 TiO2 6 Trilayers) Slab. The initial oxygen-deficient geometry (Initial_Defective_Model) and stoichiometric geometry (Initial_Stoichiometric_Model) computational chemistry models were obtained as described in the related publication (https://doi.org/10.1016/j.csbr.2024.100008). Afterward, the plane of the guanine molecule was manipulated by rotating the molecule 90 degrees so that it became parallel to the TiO2 surface. In this resulting geometry, an additional distance of 0.5 Angstrom was added between the guanine molecule and the slab surface. Moreover, an alternative starting geometry (Initial_Defective_Oriented_Model) was created for the oxygen-deficient chemistry model, and the oxygen atom in the guanine was ensured to fall exactly on the oxygen vacancy center by adjusting the guanine molecule horizontally. Computational details were implemented as described in a related publication. The prepared molecular models were subjected to MD calculations of at least 16000 steps (16ps (dt=1fs)). The MD simulation was energetically equilibrated after roughly 6000 steps. As in the related publication, the database for every trajectory step’s density of states (DOS) and geometry (GEO) was created through MD simulation. It was used to create Neural Network (NN) replicas via the Machine Learni
Tipo:	info:eu-repo/semantics/other
Títol:	SCC-DFTB/MD simulation: guanine-TiO2 adsorption model
Coautor:	Enginyeria Informàtica i Matemàtiques
Materia:	Chemistry Molecular Dynamics; Computational Chemistry; Titania; Guanine; Machine Learning
Fecha:	2024
Idioma:	en
Formato:	Universitat Rovira i Virgili (URV)
Autor:	Çetin, Yarkin Aybars
Derechos:	info:eu-repo/semantics/openAccess
Editor:	Universitat Rovira i Virgili (URV)
Fecha alta repositorio:	2024-09-13

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