4 papers
Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
Juan Gomez Quispe, Douglas Soares Galvao, Pedro Alves da Silva Autreto
Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal car…
Selective Hydrogenation Promotes Anisotropic Thermoelectric Properties of TPDH-Graphene
Caique Campos de Oliveira, Douglas Soares Galvao, Pedro Alves da Silva Autreto
We have combined DFT calculations with the Boltzmann semiclassical transport theory to investigate the effect of selective hydrogenation on the thermoelectric properties of tetra-p…
Machine Learning-based Analysis of Electronic Properties as Predictors of Anticholinesterase Activity in Chalcone Derivatives
Thiago Buzelli, Bruno Ipaves, Wanda Pereira Almeida +2
In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While the methodology of such correl…
Me-graphane: tailoring the structural and electronic properties of Me-graphene by hydrogenation
Enesio Marinho, Pedro A. S. Autreto
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calcul…