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

Çetin, Yarkin Aybars

Pertany a la col·lecció PC:1236

TÍTOL:

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

Handle:

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

Autor:	Çetin, Yarkin Aybars
Publicat per (editora):	Universitat Rovira i Virgili (URV)
Tipus de document:	info:eu-repo/semantics/other
Any de publicació de la dataset:	2024
Identificador del investigador:	0000-0003-2456-5949
Publicacions relacionades:	Prediction of Electronic Density of States in Guanine-TiO2 Adsorption Model based on Machine Learning
Paraules clau:	Molecular Dynamics; Computational Chemistry; Titania; Guanine; Machine Learning
Idioma:	en
Departament:	Enginyeria Informàtica i Matemàtiques
DOI de la publicació relacionada:	10.1016/j.csbr.2024.100008
Matèria:	Chemistry
Drets d'accés:	info:eu-repo/semantics/openAccess
DOI:	10.34810/data1312
Títol del conjunt de dades:	SCC-DFTB/MD simulation: guanine-TiO2 adsorption model

Descripció:	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
Tipus:	info:eu-repo/semantics/other
Títol:	SCC-DFTB/MD simulation: guanine-TiO2 adsorption model
Coautor:	Enginyeria Informàtica i Matemàtiques
Matèria:	Chemistry Molecular Dynamics; Computational Chemistry; Titania; Guanine; Machine Learning
Data:	2024
Idioma:	en
Format:	Universitat Rovira i Virgili (URV)
Autor:	Çetin, Yarkin Aybars
Drets:	info:eu-repo/semantics/openAccess
Editor:	Universitat Rovira i Virgili (URV)
Data alta repositori:	2024-09-13

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