373 citations · 669 across the 13 of their papers we have counts for
13 papers
Controlling HER activity and stability of - and 6,6,12-Graphyne through engineered B-N doping: DFT and Reactive MD simulations
Juan Gomez Quispe, Matheus Medina, Subhendu Mishra +3
Graphynes offer a chemically heterogeneous carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive…
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…
On the Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones
Raphael M. Tromer, Marcelo L. Pereira Junior, Kleuton A. L. Lima +4
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and react…
Curved Graphene Nanoribbons: Structure and Dynamics of Carbon Nanobelts
B. V. C. Martins, D. S. Galvão
Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i.…
Thermophoretically Driven Carbon Nanotube Oscillators
V. R. Coluci, V. S. Timóteo, D. S. Galvão
The behavior of a nanodevice based upon double-walled carbon nanotube oscillators driven by periodically applied thermal gradients (7 and 17 K/nm) is investigated by numerical calc…
Möbius and twisted graphene nanoribbons: stability, geometry and electronic properties
Ewerton W. S. Caetano, Valder N. Freire, Sergio G. dos Santos +2
Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists varying from 0 to 7 (the case =1 corresponds to a half-t…