Todas as Publicações do INCT-MI

@article{Carvalho2025,

title = {Functionalized graphene sensors for detecting coffee-related compounds},

author = {Gabriel L. Carvalho and João V.B. Del Piero and Flávia C. Assis Silva and Rodrigo G. Amorim and Jair C.C. Freitas and Wanderlã L. Scopel},

doi = {10.1016/j.apsusc.2025.163739},

issn = {0169-4332},

year  = {2025},

date = {2025-11-15},

urldate = {2025-06-00},

journal = {Applied Surface Science},

publisher = {Elsevier BV},

abstract = {Coffee is a globally consumed beverage that needs high quality and production standards. Consequently, concerns regarding its quality are widespread, making the identification of its chemical components and of potential substances resulting from the cultivation process highly desirable. In this work, theoretical calculations based on the density functional theory combined with non-equilibrium Green’s function were employed to assess the potential of graphene-based devices for molecular detection and sensing. The quantum calculations were used to investigate the interaction between graphene-based systems (including pristine graphene and oxygen-containing graphene sheets) and individual molecules such as caffeine, trigonelline, and glyphosate. The binding energy analysis revealed that epoxy- and hydroxyl-functionalized graphene sheets exhibit a stronger interaction with the target molecules in comparison with pristine graphene. The transmission curve obtained for each molecule allowed the identification of individual molecules on the devices based on conductance changes. Since reduced graphene oxide (rGO) is known to contain a distribution of oxygen functional groups (such as epoxy and hydroxyl groups) surrounded by large regions of interconnected hexagonal rings of sp-hybridized carbon atoms, the obtained results indicate then that different types of target molecules can be detected using an rGO-based device. This underscores the capability of carbon-based materials to exhibit remarkable sensitivity and selectivity in the detection of organic molecules, which are of special interest for molecular sensing applications in general and for the coffee production sector in particular.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DelPiero2024,

title = {Vanadium incorporation in 2D-layered MoSe2},

author = {João V B Del Piero and Roberto H. Miwa and Wanderlã L. Scopel},

url = {https://iopscience.iop.org/article/10.1088/1361-648X/ad8abb/meta},

doi = {10.1088/1361-648x/ad8abb},

issn = {1361-648X},

year  = {2025},

date = {2025-11-11},

urldate = {2025-01-27},

journal = {J. Phys.: Condens. Matter},

volume = {37},

number = {4},

publisher = {IOP Publishing},

abstract = {Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the density functional theory, we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanadium (V) atoms and monolayer and bilayer MoSe2. Spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL MoSe2. Our research demonstrated that the functionalization of 2D materials makes an important contribution to the design of spintronic devices based on a 2D-layered materials platform.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rao2025,

title = {NO
author = {B. Keshav Rao and Debora C.M. Rodrigues and Wanderlã L. Scopel and Rodrigo G. Amorim and Ravindra Pandey},

doi = {10.1016/j.diamond.2025.112672},

issn = {0925-9635},

year  = {2025},

date = {2025-10-00},

urldate = {2025-10-00},

journal = {Diamond and Related Materials},

volume = {158},

publisher = {Elsevier BV},

abstract = {Rapid industrialization has led to environmental conditions that necessitate the design and development of advanced sensing devices capable of detecting gases at minute concentrations. In this paper, we present the design of a graphene-based device incorporating an extended 5-5-8 line defect along with nitrogen as a dopant in the lattice. Its structural, electronic, and transport properties of N-doped defective graphene and the adsorbed configuration with gas molecules, including CO, CO, NO, NH, and NO are investigated based on density functional theory. The results indicate that energetically stable N-doped defective graphene is semi-metallic and exhibits n-type doping characteristics. It interacts strongly with NO and NO compared to CO, CO, and NH molecules. Electron transport calculations using the non-equilibrium Green’s Function method for N-doped system reveal the presence of an additional transmission channel at the Fermi level in comparison with a bare one, which significantly diminishes upon adsorption of NO/NO gases. Furthermore, NO and NO gases desorb more rapidly under UV radiation at room temperature. These results suggest that N-doped defective graphene can be a candidate nanomaterial for sensing NO and NO gas molecules.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Cintra2025,

title = {Exploring Li intercalation in WSSe/Silicene heterostructures for Li-ion battery anodes},

author = {Gabriel Borelli Cintra and Renan Narciso Pedrosa and Wanderlã L. Scopel and Rodrigo G. Amorim and C. Moyses Araujo},

doi = {10.1016/j.surfin.2025.106802},

issn = {2468-0230},

year  = {2025},

date = {2025-09-01},

urldate = {2025-09-01},

journal = {Surfaces and Interfaces},

volume = {72},

publisher = {Elsevier BV},

abstract = {The interfacing 2D materials are promising candidates for excellent anodes focusing on energy storage Li-battery. With van der Waals gaps, these materials present genuine ion diffusion channels for lithium. In this context, we explore the incorporation of Li atoms in the WSSe/Silicene heterostructure employing ab initio calculations. It is worth mentioning that the pristine interface has a metallic behavior. Our findings reveal that intercalated lithium is more energetically favorable than it adsorbed on the surfaces of heterostructure and their counterparts. To access the lithium ionic diffusion on the material, two distinct migration barriers were examined, where the lowest had an ionic diffusion energy barrier of 0.34 eV. One interesting finding consists of an open circuit voltage (OCV) for the former case, which shows a small variation, indicating a low deviation of voltages for a small Li concentration. The results indicate a maximum volume expansion of only 0.86%, which suggests favorable structural tolerance, essential to electrode application. The interface layered 2D materials based on WSSe/Silicene demonstrated an optimistic approach as a Li-ion battery anode.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Caraballo-Vivas2025,

title = {Evidence of the Giant Barocaloric Effect in the PVA-Slime System by Molecular Dynamics Simulations},

author = {Richard Javier Caraballo-Vivas and Marcelo Albuquerque and Vanessa Torres and Luciano T. Costa and Pedro Venezuela and Mario Reis},

doi = {10.1021/acsomega.5c02475},

issn = {2470-1343},

year  = {2025},

date = {2025-08-23},

urldate = {2025-08-23},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {Advancements in the study of the barocaloric effect in polymers have opened promising applications in both the scientific and industrial fields. Among these, elastic polymers based on poly(vinyl alcohol) (PVA), such as slimes, have shown significant potential for solid-state refrigeration and thermal battery applications due to their notable pressure-induced thermal response, which occurs without an associated structural phase transition. Thus, current research focuses on understanding the mechanism behind this response to applied pressure with the aim of optimizing its thermal performance. Therefore, we employed a molecular dynamics simulation in order to explore the barocaloric effect in the Slime system. We used pure PVA chains cross-linked by tetrahydroxyborate ions to provide further details about our Slime system, promoting a greater proximity between polymeric chains. Our results reveal that these connections reduce the free volume in the Slime system compared to pure PVA. This, combined with the applied simulated pressure, decreases the mobility of the polymer chains, lowering their kinetic energy while favoring potential energy. As a result, this contributes significantly to the change in internal energy and, consequently, to the barocaloric effect. Thus, our investigation shows a significant increase in entropy from 56 JK–1 kg–1 for pure PVA to 295 JK–1 kg–1 Slime system and temperature change from 3 to 26 K at 300 MPa. These findings highlight the importance of cross-linking between polymer chains, which enhances the barocaloric effect in this system type, offering promising prospects for practical applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sengupta2025,

title = {Sustainable WO_{3}/rGO Nanocomposite Anode for Room and High‐Temperature Sodium‐Ion Storage},

author = {Shilpi Sengupta and Atin Pramanik and Caique Campos de Oliveira and Juan Gomez Quispe and Tymofii S. Pieshkov and Mingrui Xu and Tanguy Terlier and Pedro Alves da Silva Autreto and Pulickel M. Ajayan and Manab Kundu},

doi = {10.1002/smll.202505608},

issn = {1613-6829},

year  = {2025},

date = {2025-08-20},

urldate = {2025-08-00},

journal = {Small},

publisher = {Wiley},

abstract = {AbstractThe synthesis, structure, morphology, and electrochemical properties of tungsten trioxide (WO3) and reduced graphene oxide (rGO) nanocomposites (WO3/rGO) are investigated for their potential as anode materials in sodium‐ion batteries (NIBs). Electrochemical analyses revealed that WO3/rGO outperformed bare WO3, demonstrating stable cycling, high‐rate capability, and enhanced performance. The composite delivered initial discharge/charge capacities of ≈285/350 mAh g−1 with an initial Coulombic efficiency of ≈81%, stabilizing at ≈285 mAh g−1 after 150 cycles. It exhibited a remarkable rate retention of ≈49% at 2000 mA g−1 and exceptional cycling stability over 600 cycles. High‐temperature testing improved ionic conductivity and stability, maintaining ≈99% Coulombic efficiency across all conditions. Further, the high‐temperature (70 °C) cycling stability of a cell is evaluated at 100 mA g1 for 250 cycles, where, after initial stabilization, it maintained consistent performance with ≈180 mAh g1 reversible capacity and ≈100% Coulombic efficiency. Density Functional Theory (DFT) calculations are carried out to investigate the electronic structure, sodium storage, and ion mobility, showing that rGO incorporation lowers the Na diffusion energy barriers, contributing to the higher Coulombic efficiency and reversibility. These results highlight the potential of WO3/rGO nanocomposites as efficient, durable anode materials for next‐generation NIBs under diverse operating conditions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{deAlmeida2025,

title = {Charge Effects on the Adsorption of Octanoic Acid and Octanoate at Carbonates},

author = {James Moraes de Almeida and Bruno Fedosse Zornio and Alvaro David Torrez Baptista and Caetano Rodrigues Miranda},

doi = {10.1021/acsomega.5c06363},

issn = {2470-1343},

year  = {2025},

date = {2025-07-24},

urldate = {2025-07-24},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {In this work, we investigate the adsorption behavior of protonated and deprotonated acids on carbonate surfaces, employing density functional theory (DFT) simulations and the self-consistent potential correction (SCPC) for the charged deprotonated acid. By comparing the coadsorption models with the SCPC method, we have observed significant differences in the adsorption energies, indicating that coadsorption underestimates the stability of the acid–carbonate interactions, even leading to changes from favorable to unfavorable adsorption on magnesites. Our study highlights the distinct chemical interactions of protonated and deprotonated acids with carbonate surfaces, revealing a more covalent bonding nature for protonated acids and a predominantly ionic character for deprotonated acids. Hence, we highlight the importance of employing charge correction methods, such as the SCPC, for a more accurate representation of the adsorption of charged molecules on mineral surfaces, which could be extended to other systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Carneiro2025b,

title = {Computational-Assisted Development of Molecularly Imprinted Polymers for Synthetic Cannabinoid Recognition},

author = {Leonardo Martins Carneiro and Karen Rafaela Gonçalves Araújo and Diego Ulysses Melo and Fernando Heering Bartoloni and Alexandre Learth Soares and Mauricio Yonamine and Paula Homem-de-Mello},

doi = {10.1021/acsomega.5c03148},

issn = {2470-1343},

year  = {2025},

date = {2025-07-24},

urldate = {2025-07-24},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {Synthetic cannabinoids (SCs), a prominent class of new psychoactive substances, pose growing challenges to public health due to their severe toxic effects and widespread global presence. In this study, we employed computational methods to develop molecularly imprinted polymers (MIPs) for the selective recognition of seven SCs, chosen based on seizure reports from the Narcotics Examination Unit of the Scientific Police of the State of São Paulo. Density functional theory and extended tight binding for geometry, frequency, and noncovalent model 2 (GFN2-xTB) calculations were used to optimize the molecular geometries and predict ideal monomer–solvent combinations for MIP synthesis. We assessed six solvents─acetone, acetonitrile, dichloromethane, chloroform, diethyl ether, and dimethyl sulfoxide─based on their solvation energy, identifying suitable candidates for the polymerization step. Hydrogen bonding interaction sites were mapped, guiding the selection of functional monomers such as acrylic acid (AA), 4-vinylbenzoic acid (BA), 2-(trifluoromethyl)acrylic acid (TFAA), and methacrylic acid. Our findings suggest that TFAA and BA offer the most stable complexation with SCs, influenced by their acidity and aromatic interactions. These computational predictions pave the way for resource-efficient experimental validation and enhance the development of MIPs as tools for the extraction of SCs in complex matrices, contributing to efforts to combat the global SC epidemic.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Cardias2025,

title = {Noncollinear Edge Magnetism in Nanoribbons of Fe_{3}GeTe_{2} and Fe_{3}GaTe_{2}},

author = {Ramon Cardias and Anders Bergman and Hugo U. R. Strand and R. B. Muniz and Marcio Costa},

doi = {10.1021/acs.nanolett.5c01890},

issn = {1530-6992},

year  = {2025},

date = {2025-07-23},

urldate = {2025-07-23},

journal = {Nano Lett.},

publisher = {American Chemical Society (ACS)},

abstract = {Fe3GeTe2 and Fe3GaTe2 are ferromagnetic conducting materials of van der Waals type with unique magnetic properties that are highly promising for the development of new spintronic, orbitronic, and magnonic devices. Even in the form of two-dimensional-like ultrathin films, they exhibit a relatively high Curie temperature, magnetic anisotropy perpendicular to the atomic planes, and multiple types of Hall effects. We explore nanoribbons made from single layers of these materials and show that they display noncollinear magnetic ordering at their edges. This magnetic inhomogeneity allows angular momentum currents to generate magnetic torques at the sample edges, regardless of their polarization direction, significantly enhancing the effectiveness of magnetization manipulation in these systems. We also demonstrate that it is possible to rapidly reverse the magnetization direction of these nanostructures by means of spin–orbit and spin-transfer torques with rather low current densities, making them quite propitious for nonvolatile magnetic memory units.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silvério2025,

title = {High inhibition efficiency and hydrogen permeation for novel N-heterocycles of SAE 1020 in HCl solution},

author = {Raquel Leal Silvério and Pedro M. Portugal and Rodrigo G. Amorim and Diego Pereira Sangi and Gabriel Rodrigues Antunes and Lilian Weitzel Coelho and Ravindra Pandey and Elivelton Alves Ferreira},

doi = {10.1016/j.jiec.2025.07.010},

issn = {1226-086X},

year  = {2025},

date = {2025-07-22},

urldate = {2025-07-00},

journal = {Journal of Industrial and Engineering Chemistry},

publisher = {Elsevier BV},

abstract = {To safeguard carbon steel during industrial acid pickling, it is essential to create corrosion and atomic hydrogen embrittlement inhibitors that are effective, non-toxic, and easily produced. Here, we synthesized and investigated the efficacy of 2-(nitromethylene)-1,3-oxazinane (NOX) and 2-(nitromethylene)hexahydropyrimidine (NHE) as corrosion inhibitors for SAE 1020 steel in 1.0 mol L−1 HCl aqueous solutions, within a concentration range of 3.7 mmol L−1 to 4.0 mmol L−1. For both inhibitors were obtained, an efficiency up to 82.7% (91.5%) for NHE (NOX), respectively. The NOX compound exhibited a 42.80% inhibitory efficacy of atomic hydrogen permeation. An anomalous behavior was noted in NOX, depending on its concentrations, leading to efficiency reduction. Theoretical calculations were performed using Density Functional Theory (DFT), where it was demonstrated that NOX is an energetically preferable molecule and has smaller binding energy compared with NHE. Two distinct concentrations of NOX molecules were examined, and at a higher concentration, an oxygen atom is released from the molecule and binds to the Fe surface. This phenomenon does not occur at low concentrations, and is ascribed to the anomalous behavior of the NOX molecule. Our finding paves the way for novel and high-efficiency N-heterocycle inhibitors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bezerra-Neto2025,

title = {Chiral spin and orbital angular momentum textures in Mn chains on W(110): Interplay of spin-orbit coupling and crystal-field effects},

author = {M. M. Bezerra-Neto and Y. O. Kvashnin and A. Bergman and R. Cardias and R. B. Muniz and O. Eriksson and M. I. Katsnelson and A. B. Klautau},

doi = {10.1103/s6b9-djks},

issn = {2469-9969},

year  = {2025},

date = {2025-07-21},

urldate = {2025-07-00},

journal = {Phys. Rev. B},

volume = {112},

number = {1},

publisher = {American Physical Society (APS)},

abstract = {Stabilization of unusual spin-orbit-driven magnetic orderings are achieved for chains of Mn atoms deposited on a W(110) substrate. First-principles electronic structure calculations show that the ground-state spin configuration is noncollinear, forming chiral spiral-like structures, driven by competing nearest- and next-nearest-neighbor interactions. The orbital magnetic moments are also found to exhibit noncollinear ordering that, interestingly, tend to align in-plane for some systems with an orientation distinctly differently from that of the spin moment. We analyze the mechanism behind such behavior, and find that it is due to the competition between the spin-orbit interaction and crystal-field splitting. Model calculations based on this assumption reproduce the main findings observed in our first-principles calculations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Melo2025,

title = {Developing a Machine Learning Model for Hydrogen Bond Acceptance Based on Natural Bond Orbital Descriptors},

author = {Diego Ulysses Melo and Leonardo Martins Carneiro and Mauricio Domingues Coutinho-Neto and Paula Homem-de-Mello and Fernando Heering Bartoloni},

doi = {10.1021/acs.joc.5c00724},

issn = {1520-6904},

year  = {2025},

date = {2025-07-06},

urldate = {2025-07-06},

journal = {J. Org. Chem.},

publisher = {American Chemical Society (ACS)},

abstract = {This study employs machine learning (ML) to assess the predictive power of electronic descriptors derived from natural bond orbital (NBO) analysis for hydrogen bond acceptance. Using a data set of 979 hydrogen bond complexes, each formed by a hydrogen bond acceptor and 4-fluorophenol as the donor, we optimized geometries via GFN2-xTB, followed by DFT single-point calculations. From these, NBO analysis was used to extract intramolecular donor–acceptor interactions, particularly the orbital stabilization energies (E(2)), which reflect electron delocalization and relate to canonical resonance structures. The E(2) values served as features to train seven ML models, based on different techniques: KNN, Decision Tree, SVM, RF, MLP, XGBoost, and CatBoost. To our knowledge, this is the first work that uses E(2) as a standalone ML descriptor for hydrogen bond acceptance. Even with a small set of descriptors, we achieved high predictive performance, with errors below 0.4 kcal mol–1, surpassing previous studies that used heterogeneous descriptors, including quantum-chemical data. Our results highlight the utility of NBO-based features in building accurate, physically meaningful, and generalizable ML models for pKBHX prediction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}