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{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{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}

}

@article{Han2025,

title = {Orbital hybridization and magnetic moment enhancement driven by charge density waves in kagome FeGe},

author = {Shulun Han and Linyang Li and Chi Sin Tang and Qi Wang and Lingfeng Zhang and Caozheng Diao and Mingwen Zhao and Shuo Sun and Lijun Tian and Mark B. H. Breese and Chuanbing Cai and Milorad V. Milošević and Yanpeng Qi and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1063/5.0260257},

issn = {1931-9401},

year  = {2025},

date = {2025-07-01},

urldate = {2025-09-01},

volume = {12},

number = {3},

publisher = {AIP Publishing},

abstract = {Interactions among various electronic states, such as charge density waves (CDWs), magnetism, and superconductivity, are pivotal in strongly correlated systems. While the relationship between CDWs and superconductivity has been extensively studied, the interplay between CDWs and magnetic order remains largely elusive. Kagome lattices, with their intrinsic nontrivial topology, charge order, and magnetism, provide a compelling framework for investigating these interactions. In this work, we unravel the orbital origins of magnetic moment modulation induced by CDW in the kagome magnet FeGe, a system exhibiting a unique coupling between CDW and magnetism. The combination of x-ray absorption spectroscopic experiments and first-principles calculations shed light on the temperature-dependent behavior of Fe3d–Ge4p orbital hybridization and corroborate its significant impact on the magnetic properties of FeGe. These findings introduce an orbital dimension to the correlation between charge and magnetic degrees of freedom, advancing our understanding of the intriguing quantum phases resulting from this interplay.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Buzelli2025,

title = {Machine learning-based analysis of electronic properties as predictors of anticholinesterase activity in chalcone derivatives},

author = {Thiago Buzelli and Bruno Ipaves and Felipe Gollino and Wanda Pereira Almeida and Douglas Soares Galvão and Pedro Alves da Silva Autreto},

doi = {10.1016/j.comptc.2025.115268},

issn = {2210-271X},

year  = {2025},

date = {2025-07-00},

urldate = {2025-07-00},

journal = {Computational and Theoretical Chemistry},

volume = {1249},

publisher = {Elsevier BV},

abstract = {In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While this correlation has been effectively explored in previous studies, we employed a more advanced approach: machine learning. We analyzed a set of 22 molecules sharing a similar chalcone skeleton, categorizing them into two groups based on their IC50 indices: high and low activity. Using the open-source software Orca, we calculated the geometries and electronic structures of these molecules. Over a hundred parameters were extracted, including Mulliken and Lowdin electronic populations, molecular orbital energies, and Mayer’s free valences, forming the foundation for machine learning features. Through our analysis, we developed models capable of distinguishing between the two groups. Notably, the most informative descriptor relied solely on electronic populations and orbital energies. Identifying computationally relevant properties for biological activity enhances drug development efficiency, saving time and resources. },

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kaewmaraya2025,

title = {Highly efficient room-temperature ethylene sensing with molybdenum based transition metal dichalcogenides},

author = {T. Kaewmaraya and Rodrigo G. Amorim and N. Thatsami and P. Moontragoon and S. Pinitsoontorn and H. Bae and H. Lee and N. Nasiri and T. Hussain},

doi = {10.1016/j.apsusc.2025.162984},

issn = {0169-4332},

year  = {2025},

date = {2025-07-00},

urldate = {2025-07-00},

journal = {Applied Surface Science},

volume = {697},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2025,

title = {Atomistic Modeling of Gap Nanowire Growth and Heat Transport via Interatomic Potential: Implications for Thermoelectric Applications},

author = {Douglas Soares Oliveira and Danilo P. Kuritza and Mariana Zavarize and Jose E. Padilha and Mônica Alonso Cotta},

doi = {10.1021/acsanm.5c01892},

issn = {2574-0970},

year  = {2025},

date = {2025-06-24},

urldate = {2025-06-24},

journal = {ACS Appl. Nano Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {Atomistic simulations of gallium phosphide (GaP) nanomaterials are limited by the absence of reliable and publicly available interatomic potentials. In this work, we develop and parametrize a classical angular-dependent potential for GaP based on force-matching against density functional theory reference data, enabling accurate large-scale simulations of GaP-based nanoscale systems. The developed potential effectively reproduces essential structural, elastic, and energetic properties of bulk GaP in both zinc-blende and wurtzite phases, despite some deviations from experimental reference values. Through molecular dynamics simulations, we demonstrate the potential’s ability to describe key aspects of self-catalyzed vapor–liquid–solid growth in GaP nanowires, such as nucleation dynamics, temperature stability limits, and the influence of catalyst geometry. Furthermore, thermal transport simulations reveal that the model accurately captures qualitative trends regarding the impact of nanostructure size and surface morphology on thermal conductivity. Additionally, we investigate thermal rectification effects in telescopic GaP nanowires, observing measurable heat-flow asymmetries. These findings provide insights into phonon engineering strategies at the nanoscale, highlighting the relevance of GaP nanostructures for next-generation thermoelectric applications. The interatomic potential presented here will be made publicly available, offering a valuable computational tool for future investigations of GaP nanomaterials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Marinho2025,

title = {Optoelectronic properties of boron monochalcogenide monolayers: Quasiparticle and excitonic effects from first principles},

author = {Enesio Marinho and Alexandre C. Dias and Lidia C. Gomes and Antonio C. F. Seridonio and Gabriel M. C. Meira and Mariano de Souza and Samuel M. Soares and Lucas Squillante and Pedro Venezuela and Alexandre R. Rocha and Cesar E. P. Villegas},

doi = {10.1103/v37y-njhk},

issn = {2469-9969},

year  = {2025},

date = {2025-06-23},

urldate = {2025-06-00},

journal = {Phys. Rev. B},

volume = {111},

number = {23},

publisher = {American Physical Society (APS)},

abstract = {We investigate the linear optical response and excitonic landscape in boron monochalcogenide (B⁢𝑋, 𝑋 = S, Se, Te) single layers using ab initio many-body perturbation theory. These 2D monochalcogenides are wide band gap semiconductors, with the valence band exhibiting a quasiflat caldera-shaped dispersion in BS and BSe sheets, associated with strong van Hove singularities at the Fermi level in the density of states, an electronic feature that plays a crucial role in the emergence of strong excitonic effects. By solving the Bethe-Salpeter equation on top of 𝐺0⁡𝑊0 quasiparticle energies, our results reveal that bound excitons arise from direct optical transitions between the highest occupied band and the lowest unoccupied band along the Γ−𝑀 and Γ−𝐾 paths. Additionally, in BS and BSe monolayers, we identify excitons that are bright for in-plane polarized incident light while becoming dark for out-of-plane polarization, and other excitons with the opposite behavior. The optical selection rules are described using group-theory analysis of wave-function symmetries, determining whether optical transitions are dipole allowed or forbidden. Furthermore, exciton radiative lifetimes are estimated to range from 0.2 ns to 1.6 ns at room temperature, while exciton binding energies are significantly high, ranging from 0.6 eV to 1.2 eV for both indirect ground-state excitons and zero-momentum direct excitons. Finally, the strong electron-hole interactions in these materials lead to the formation of tightly bound excitons with a small radius, paving the way for excitonic Bose-Einstein condensation in B⁢𝑋 monolayers. Our study sheds light on the complex excitonic features of single-layer B⁢𝑋, emphasizing its potential for cutting-edge applications in exciton-driven optoelectronics and quantum technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daC.Dias2025,

title = {Catenary-like Rippled Biphenylene/Graphene Lateral Heterojunction},

author = {Victor M. S. da C. Dias and Danilo P. Kuritza and Igor S. S. de Oliveira and José E. Padilha and R. H. Miwa},

doi = {10.1021/acs.jpcc.5c01823},

issn = {1932-7455},

year  = {2025},

date = {2025-06-18},

urldate = {2025-06-18},

journal = {J. Phys. Chem. C},

publisher = {American Chemical Society (ACS)},

abstract = {In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We started our investigation focusing on the energetic stability of BPN/G by varying the width of the graphene region, BPN/G. The electronic structure of BPN/G reveals (i) the formation of metallic channels mostly localized along the BPN stripes, where (ii) the features of the energy bands near the Fermi level are ruled by the width (n) of the graphene regions, G. In the sequence, we find that the hydrogenation of BPN/G results in a semiconductor system with a catenary-like rippled geometry. The electronic states of the hydrogenated system are mainly confined in the curved G regions, and the dependence of the bandgap on the width of G is similar to that of hydrogenated armchair graphene nanoribbons. The effects of curvature on the electronic structure, analyzed in terms of external mechanical strain, revealed that the increase or decrease of the band gap is also dictated by the width of the G region. Further electronic transport calculations reveal a combination of strong transmission anisotropy and the emergence of negative differential resistance. Based on these findings, we believe that rippled biphenylene/graphene systems can be useful for the design of two-dimensional nanodevices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}