6 papers
CARBON-2D Topological Descriptor (C2DTD): An Interpretable and Physics-Informed Representation for Two-Dimensional Carbon Networks
Felipe Hawthorne, Marcelo Lopes Pereira Junior, Fabiano Manoel de Andrade +2
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bondin…
Interpretable Machine Learning of Nanoparticle Stability through Topological Layer Embeddings
Felipe Hawthorne, Leandro Seixas, James M. Almeida +2
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior r…
Hexa-Graphyne: A Transparent and Semimetallic 2D Carbon Allotrope with Distinct Optical Properties
Jhionathan de Lima, Cristiano Francisco Woellner
Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp-…
Role of Translational Noise in Motility-Induced Phase Separation of Hard Active Particles
Felipe Hawthorne, Pablo de Castro, José A. Freire
Self-propelled particles, like motile cells and artificial colloids, can spontaneously form macroscopic clusters. This phenomenon is called motility-induced phase separation (MIPS)…
Melanin-Based Compounds as Low-Cost Sensors for Nitroaromatics: Theoretical Insights on Molecular Interactions and Optoelectronic Responses
Jo{ã}o Paulo Cachaneski-Lopes, Felipe Hawthorne, Cristiano Woellner +5
Nitroaromatic compounds (NACs) are used in various industrial applications including dyes, inks, herbicides, pharmaceuticals, and explosives. Due to their toxicity and environmenta…
Efficient and Accurate Machine Learning Interatomic Potential for Graphene: Capturing Stress-Strain and Vibrational Properties
Felipe Hawthorne, Paulo R. E. Raulino, Ronaldo Rodrigues Pelá +1
Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between…