Pesquisador Gabriel Schleder

@article{doi:10.1021/acsami.4c03815,

title = {Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials’ Surfaces},

author = {Bruno Focassio and Luis Paulo M. Freitas and Gabriel R. Schleder},

url = {https://doi.org/10.1021/acsami.4c03815},

doi = {10.1021/acsami.4c03815},

year  = {2024},

date = {2024-07-11},

journal = {ACS Applied Materials & Interfaces},

volume = {0},

number = {0},

pages = {null},

abstract = {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 of classical force fields. This allows simulations ranging from atoms, molecules, and biosystems, to solid and bulk materials, surfaces, nanomaterials, and their interfaces and complex interactions. A recent class of advanced MLIPs, which use equivariant representations and deep graph neural networks, is known as universal models. These models are proposed as foundation models suitable for any system, covering most elements from the periodic table. Current universal MLIPs (UIPs) have been trained with the largest consistent data set available nowadays. However, these are composed mostly of bulk materials’ DFT calculations. In this article, we assess the universality of all openly available UIPs, namely MACE, CHGNet, and M3GNet, in a representative task of generalization: calculation of surface energies. We find that the out-of-the-box foundation models have significant shortcomings in this task, with errors correlated to the total energy of surface simulations, having an out-of-domain distance from the training data set. Our results show that while UIPs are an efficient starting point for fine-tuning specialized models, we envision the potential of increasing the coverage of the materials space toward universal training data sets for MLIPs.},

note = {PMID: 38990833},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{FIUZA2024101828,

title = {Visualization of electron beam-induced desintering of nanostructured ceramics at the atomic scale},

author = {Tanna E. R. Fiuza and Bruno Focassio and Jefferson Bettini and Gabriel R. Schleder and Murillo H. M. Rodrigues and João B. Souza Junior and Adalberto Fazzio and Rodrigo B. Capaz and Edson R. Leite},

url = {https://www.sciencedirect.com/science/article/pii/S2666386424000535},

doi = {https://doi.org/10.1016/j.xcrp.2024.101828},

issn = {2666-3864},

year  = {2024},

date = {2024-02-12},

urldate = {2024-01-01},

journal = {Cell Reports Physical Science},

pages = {101828},

abstract = {Summary 

Mass diffusion and local tensile stress associated with electron beam irradiation can favor the desintering process. Here, we report the electron beam-induced desintering of ZrO2 thin films at the atomic scale with unprecedented spatial resolution using high-resolution transmission electron microscopy (HRTEM). Our results confirm earlier works in which desintering is driven by tensile stress acting on the bridge if an external stimulus, such as irradiation, triggers atom mobility. Additionally, we find departures from classical microscopic descriptions: a very stable nanobridge is formed and evolves until rupture with a constant dihedral angle instead of a brittle rupture. An adapted model for desintering at the nanoscale is proposed using the experimental findings. This work provides insights that may improve the knowledge of the rupture of ceramic materials at the nano and atomic scales, contributing to a better knowledge of materials’ behavior.},

keywords = {atom mobility, ceramics, desintering, HRTEM, thin films, ZrO},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsami.3c16699,

title = {Harnessing Small-Molecule Analyte Detection in Complex Media: Combining Molecularly Imprinted Polymers, Electrolytic Transistors, and Machine Learning},

author = {Gabrielle Coelho Lelis and Wilson Tiago Fonseca and Alessandro Henrique Lima and Anderson Kenji Okazaki and Eduardo Costa Figueiredo and Antonio Riul Jr and Gabriel R. Schleder and Paolo Samorì and Rafael Furlan Oliveira},

url = {https://doi.org/10.1021/acsami.3c16699},

doi = {10.1021/acsami.3c16699},

year  = {2023},

date = {2023-12-22},

journal = {ACS Applied Materials & Interfaces},

volume = {0},

number = {0},

pages = {null},

abstract = {Small-molecule analyte detection is key for improving quality of life, particularly in health monitoring through the early detection of diseases. However, detecting specific markers in complex multicomponent media using devices compatible with point-of-care (PoC) technologies is still a major challenge. Here, we introduce a novel approach that combines molecularly imprinted polymers (MIPs), electrolyte-gated transistors (EGTs) based on 2D materials, and machine learning (ML) to detect hippuric acid (HA) in artificial urine, being a critical marker for toluene intoxication, parasitic infections, and kidney and bowel inflammation. Reduced graphene oxide (rGO) was used as the sensory material and molecularly imprinted polymer (MIP) as supramolecular receptors. Employing supervised ML techniques based on symbolic regression and compressive sensing enabled us to comprehensively analyze the EGT transfer curves, eliminating the need for arbitrary signal selection and allowing a multivariate analysis during HA detection. The resulting device displayed simultaneously low operating voltages (<0.5 V), rapid response times (≤10 s), operation across a wide range of HA concentrations (from 0.05 to 200 nmol L–1), and a low limit of detection (LoD) of 39 pmol L–1. Thanks to the ML multivariate analysis, we achieved a 2.5-fold increase in the device sensitivity (1.007 μA/nmol L–1) with respect to the human data analysis (0.388 μA/nmol L–1). Our method represents a major advance in PoC technologies, by enabling the accurate determination of small-molecule markers in complex media via the combination of ML analysis, supramolecular analyte recognition, and electrolytic transistors.},

note = {PMID: 38134415},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Barcelos2023,

title = {Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit},

author = {Ingrid D. Barcelos and Raphaela de Oliveira and Gabriel R. Schleder and Matheus J. S. Matos and Raphael Longuinhos and Jenaina Ribeiro-Soares and Ana Paula M. Barboza and Mariana C. Prado and Elisângela S. Pinto and Yara Galvão Gobato and Hélio Chacham and Bernardo R. A. Neves and Alisson R. Cadore},

doi = {10.1063/5.0161736},

issn = {1089-7550},

year  = {2023},

date = {2023-09-07},

volume = {134},

number = {9},

publisher = {AIP Publishing},

abstract = {Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevResearch.5.L032022,

title = {Pressure-enhanced fractional Chern insulators along a magic line in moiré transition metal dichalcogenides},

author = {Nicolás Morales-Durán and Jie Wang and Gabriel R. Schleder and Mattia Angeli and Ziyan Zhu and Efthimios Kaxiras and Cécile Repellin and Jennifer Cano},

url = {https://link.aps.org/doi/10.1103/PhysRevResearch.5.L032022},

doi = {10.1103/PhysRevResearch.5.L032022},

year  = {2023},

date = {2023-08-01},

journal = {Phys. Rev. Res.},

volume = {5},

issue = {3},

pages = {L032022},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Claro2023,

title = {From micro- to nano- and time-resolved x-ray computed tomography: Bio-based applications, synchrotron capabilities, and data-driven processing},

author = {Pedro I. C. Claro and Egon P. B. S. Borges and Gabriel R. Schleder and Nathaly L. Archilha and Allan Pinto and Murilo Carvalho and Carlos E. Driemeier and Adalberto Fazzio and Rubia F. Gouveia},

doi = {10.1063/5.0129324},

issn = {1931-9401},

year  = {2023},

date = {2023-06-01},

volume = {10},

number = {2},

publisher = {AIP Publishing},

abstract = {X-ray computed microtomography (μCT) is an innovative and nondestructive versatile technique that has been used extensively to investigate bio-based systems in multiple application areas. Emerging progress in this field has brought countless studies using μCT characterization, revealing three-dimensional (3D) material structures and quantifying features such as defects, pores, secondary phases, filler dispersions, and internal interfaces. Recently, x-ray computed tomography (CT) beamlines coupled to synchrotron light sources have also enabled computed nanotomography (nCT) and four-dimensional (4D) characterization, allowing in situ, in vivo, and in operando characterization from the micro- to nanostructure. This increase in temporal and spatial resolutions produces a deluge of data to be processed, including real-time processing, to provide feedback during experiments. To overcome this issue, deep learning techniques have risen as a powerful tool that permits the automation of large amounts of data processing, availing the maximum beamline capabilities. In this context, this review outlines applications, synchrotron capabilities, and data-driven processing, focusing on the urgency of combining computational tools with experimental data. We bring a recent overview on this topic to researchers and professionals working not only in this and related areas but also to readers starting their contact with x-ray CT techniques and deep learning.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevLett.130.116204,

title = {Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides},

author = {Marcio Costa and Bruno Focassio and Luis M. Canonico and Tarik P. Cysne and Gabriel R. Schleder and R. B. Muniz and Adalberto Fazzio and Tatiana G. Rappoport},

url = {https://link.aps.org/doi/10.1103/PhysRevLett.130.116204},

doi = {10.1103/PhysRevLett.130.116204},

year  = {2023},

date = {2023-03-01},

journal = {Phys. Rev. Lett.},

volume = {130},

issue = {11},

pages = {116204},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.nanolett.2c04137,

title = {Domain-Dependent Surface Adhesion in Twisted Few-Layer Graphene: Platform for Moiré-Assisted Chemistry},

author = {Valerie Hsieh and Dorri Halbertal and Nathan R. Finney and Ziyan Zhu and Eli Gerber and Michele Pizzochero and Emine Kucukbenli and Gabriel R. Schleder and Mattia Angeli and Kenji Watanabe and Takashi Taniguchi and Eun-Ah Kim and Efthimios Kaxiras and James Hone and Cory R. Dean and D. N. Basov},

url = {https://doi.org/10.1021/acs.nanolett.2c04137},

doi = {10.1021/acs.nanolett.2c04137},

year  = {2023},

date = {2023-01-01},

journal = {Nano Letters},

volume = {23},

number = {8},

pages = {3137-3143},

abstract = {Twisted van der Waals multilayers are widely regarded as a rich platform to access novel electronic phases thanks to the multiple degrees of freedom available for controlling their electronic and chemical properties. Here, we propose that the stacking domains that form naturally due to the relative twist between successive layers act as an additional ”knob” for controlling the behavior of these systems and report the emergence and engineering of stacking domain-dependent surface chemistry in twisted few-layer graphene. Using mid-infrared near-field optical microscopy and atomic force microscopy, we observe a selective adhesion of metallic nanoparticles and liquid water at the domains with rhombohedral stacking configurations of minimally twisted double bi- and trilayer graphene. Furthermore, we demonstrate that the manipulation of nanoparticles located at certain stacking domains can locally reconfigure the moiré superlattice in their vicinity at the micrometer scale. Our findings establish a new approach to controlling moiré-assisted chemistry and nanoengineering.},

note = {PMID: 37036942},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.nanolett.2c05094,

title = {Lattice Reconstruction in MoSe2–WSe2 Heterobilayers Synthesized by Chemical Vapor Deposition},

author = {Zhijie Li and Farsane Tabataba-Vakili and Shen Zhao and Anna Rupp and Ismail Bilgin and Ziria Herdegen and Benjamin März and Kenji Watanabe and Takashi Taniguchi and Gabriel R. Schleder and Anvar S. Baimuratov and Efthimios Kaxiras and Knut Müller-Caspary and Alexander Högele},

url = {https://doi.org/10.1021/acs.nanolett.2c05094},

doi = {10.1021/acs.nanolett.2c05094},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Nano Letters},

volume = {23},

number = {10},

pages = {4160-4166},

abstract = {Vertical van der Waals heterostructures of semiconducting transition metal dichalcogenides realize moiré systems with rich correlated electron phases and moiré exciton phenomena. For material combinations with small lattice mismatch and twist angles as in MoSe2–WSe2, however, lattice reconstruction eliminates the canonical moiré pattern and instead gives rise to arrays of periodically reconstructed nanoscale domains and mesoscopically extended areas of one atomic registry. Here, we elucidate the role of atomic reconstruction in MoSe2–WSe2 heterostructures synthesized by chemical vapor deposition. With complementary imaging down to the atomic scale, simulations, and optical spectroscopy methods, we identify the coexistence of moiré-type cores and extended moiré-free regions in heterostacks with parallel and antiparallel alignment. Our work highlights the potential of chemical vapor deposition for applications requiring laterally extended heterosystems of one atomic registry or exciton-confining heterostack arrays.},

note = {PMID: 37141148},

keywords = {},

pubstate = {published},

tppubtype = {article}

}