112 citations · 716 across the 24 of their papers we have counts for
24 papers
Cross-Geometry Transferability Assessment of Universal Machine Learning Interatomic Potentials: From Bulk Materials to Atomic Nanowires
Pedro H. M. Zanineli, Bruno Focassio, Gabriel R. Schleder
Foundation machine-learning interatomic potentials (MLIPs) enable atomistic simulations at substantially lower computational cost than first-principles methods, but their reliabili…
Heterogeneous Molecular Signatures of Human Odor Perception
P. Zanineli, E. V. C. Lopes, G. R. Schleder +3
Understanding how molecular structure gives rise to odor perception remains a long-standing challenge, with ongoing debate over whether olfaction is primarily governed by molecular…
Fuzzy Neural Network Performance and Interpretability of Quantum Wavefunction Probability Predictions
Pedro H. M. Zanineli, Matheus Zaia Monteiro, Vinicius Francisco Wasques +2
Predicting quantum wavefunction probability distributions is crucial for computational chemistry and materials science, yet machine learning (ML) models often face a trade-off betw…
Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials' Surfaces
Bruno Focassio, Luis Paulo Mezzina Freitas, Gabriel R. Schleder
Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency…
Magnetic control of Weyl nodes and wave packets in three-dimensional warped semimetals
Bruno Focassio, Gabriel R. Schleder, Adalberto Fazzio +5
We investigate the topological phase transitions driven by band warping and a transverse magnetic field, for three-dimensional Weyl semimetals. First, we use the Chern number as a…
Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit
Ingrid D. Barcelos, Raphaela de Oliveira, Gabriel R. Schleder +10
Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This cla…
One-Dimensional Moiré Physics and Chemistry in Heterostrained Bilayer Graphene
Gabriel R. Schleder, Michele Pizzochero, Efthimios Kaxiras
Twisted bilayer graphene (tBLG) has emerged as a promising platform to explore exotic electronic phases. However, the formation of moiré patterns in tBLG has thus far been confined…
Pressure--enhanced fractional Chern insulators in moiré transition metal dichalcogenides along a magic line
Nicolás Morales-Durán, Jie Wang, Gabriel R. Schleder +5
We show that pressure applied to twisted WSe can enhance the many-body gap and region of stability of a fractional Chern insulator at filling . Our results are based on…
Lattice reconstruction in MoSe-WSe heterobilayers synthesized by chemical vapor deposition
Zhijie Li, Farsane Tabataba-Vakili, Shen Zhao +11
Vertical van der Waals heterostructures of semiconducting transition metal dichalcogenides realize moiré systems with rich correlated electron phases and moiré exciton phenomena. F…
First principles physics-informed neural network for quantum wavefunctions and eigenvalue surfaces
Marios Mattheakis, Gabriel R. Schleder, Daniel T. Larson +1
Physics-informed neural networks have been widely applied to learn general parametric solutions of differential equations. Here, we propose a neural network to discover parametric…
Domain-dependent surface adhesion in twisted few-layer graphene: Platform for moiré-assisted chemistry
Valerie Hsieh, Dorri Halbertal, Nathan R. Finney +13
Twisted van der Waals multilayers are widely regarded as a rich platform to access novel electronic phases, thanks to the multiple degrees of freedom such as layer thickness and tw…
Twistronics of Janus transition metal dichalcogenide bilayers
Mattia Angeli, Gabriel R. Schleder, Efthimios Kaxiras
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated elec…
Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides
Marcio Costa, Bruno Focassio, Tarik P. Cysne +5
Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order topological insulators (HOTI), protected by rot…
Amorphous BiSe structural, electronic, and topological nature by first-principles
Bruno Focassio, Gabriel R. Schleder, F. Crasto de Lima +2
Crystalline is one of the most explored three-dimensional topological insulator, with a energy gap making it promising for applications. Its amorphous…
Machine learning for materials discovery: two-dimensional topological insulators
Gabriel R. Schleder, Bruno Focassio, Adalberto Fazzio
One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to effi…
Conformational analysis of tannic acid: environment effects in electronic and reactivity properties
Romana Petry, Bruno Focassio, Gabriel R. Schleder +2
Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications re…
Unveiling the dopant segregation effect at hematite interfaces
Felipe Crasto de Lima, Gabriel R. Schleder, João B. Souza Junior +5
Understanding the effects of atomic structure modification in hematite photoanodes is essential for the rational design of high-efficiency functionalizations. Recently it was found…
Computational Design of Moiré Assemblies Aided by Artificial Intelligence
Georgios A. Tritsaris, Stephen Carr, Gabriel R. Schleder
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from e…
Structural and electronic properties of realistic two-dimensional amorphous topological insulators
Bruno Focassio, Gabriel R. Schleder, Marcio Costa +2
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ…
Disorder effects of vacancies on the electronic transport properties of realistic topological insulators nanoribbons: the case of bismuthene
Armando Pezo, Bruno Focassio, Gabriel R. Schleder +3
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-ar…
Dual Topological Insulator Device with Disorder Robustness
Bruno Focassio, Gabriel R. Schleder, Armando Pezo +2
Two-dimensional NaBi is a dual topological insulator protected by time-reversal and mirror symmetry, resulting in a promising platform for devices design. However, in reality,…
Discovery of Higher-Order Topological Insulators using the Spin Hall Conductivity as a Topology Signature
Marcio Costa, Gabriel R. Schleder, Carlos Mera Acosta +4
The discovery and realization of topological insulators, a phase of matter which hosts metallic boundary states when the -dimension insulating bulk is confined to ()-dimens…
Tuning Hydrogen Adsorption and Electronic Properties from Graphene to Fluorographone
Gabriel R. Schleder, Enesio Marinho, Douglas J. R. Baquiao +4
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present…
Toward Realistic Amorphous Topological Insulators
Marcio Costa, Gabriel R. Schleder, Marco Buongiorno Nardelli +2
The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an explicit requirement…