179 citations · 192 across the 5 of their papers we have counts for
8 papers
In-Situ TEM Observation of Solid-State Phase Evolution in High-Entropy Alloy Nanoparticles
Nirmal Kumar Katiyar, Noorbasha Bhavani Sai, Guilherme Gurian Dariani +5
The emergence of new materials has gone beyond conventional design principles. Among them are high entropy alloys (HEAs), in which multiple metallic elements coexist within a singl…
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…
Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation
Jose Moreira de Sousa, Leonardo Dantas Machado, Cristiano Francisco Woellner +2
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high v…
One Side-Graphene Hydrogenation (Graphone): Substrate Effects
Cristiano Francisco Woellner, Pedro Alves da Silva Autreto, Douglas S. Galvao
Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/…
A Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene
G. Brunetto, P. A. S. Autreto, L. D. Machado +3
Graphene is considered one of the most promising materials for future electronic. However, in its pristine form graphene is a gapless material, which imposes limitations to its use…