1.
Torres, Vanessa; Ebadi, Mahsa; Lourenço, Tuanan C.; Albuquerque, Marcelo; Venezuela, Pedro Paulo M.; Pedroza, Luana; Araujo, C. Moyses; Brandell, Daniel; Costa, Luciano T.
Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study Journal Article
Em: Electrochimica Acta, vol. 580, 2026, ISSN: 0013-4686.
Resumo | Links | BibTeX | Tags:
@article{Torres2026c,
title = {Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study},
author = {Vanessa Torres and Mahsa Ebadi and Tuanan C. Lourenço and Marcelo Albuquerque and Pedro Paulo M. Venezuela and Luana Pedroza and C. Moyses Araujo and Daniel Brandell and Luciano T. Costa},
doi = {10.1016/j.electacta.2026.150036},
issn = {0013-4686},
year = {2026},
date = {2026-12-20},
urldate = {2026-12-00},
journal = {Electrochimica Acta},
volume = {580},
publisher = {Elsevier BV},
abstract = {In this study, we develop a precise parameterization approach to construct an accurate classical molecular dynamics (MD) force field describing the interactions between solid polymer electrolytes (SPEs) and lithium metal anodes. Building upon our previous work (Electrochimica Acta 2017, 234, 43–51), which employed standard Lennard-Jones (LJ) interactions with cross terms obtained from conventional combination rules that resulted in significant structural ordering and slowed ionic dynamics at the explicit Li interface, we address a key limitation of that parameterization: the overestimation of short-range interfacial ordering with consequent effects on ionic dynamics. To overcome this, we performed density functional theory (DFT) calculations to parameterize the cross-term interactions, resulting in Morse potentials that describe the non-bonded interactions between the electrolyte components (poly(ethylene oxide) (PEO) and LiTFSI salt) and the metallic lithium surface. Comparative MD simulations reveal that the parametrized model based on the Morse functional form significantly modifies the interfacial structure, promoting a [Li]
+
and [TFSI]
−
rich interfacial region and increasing the participation of [TFSI]
−
in the [Li]
+
coordination environment. In addition, the parametrized Morse model reduces the artificial confinement of [Li]
+
ions observed with the LJ description, leading to shorter coordination lifetimes and enhanced ionic mobility. This methodological advancement offers a more reliable atomistic framework for understanding structure-dynamics relationships at lithium metal electrode interfaces and may provide a basis for future studies of other polymer-based solid-state battery systems.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this study, we develop a precise parameterization approach to construct an accurate classical molecular dynamics (MD) force field describing the interactions between solid polymer electrolytes (SPEs) and lithium metal anodes. Building upon our previous work (Electrochimica Acta 2017, 234, 43–51), which employed standard Lennard-Jones (LJ) interactions with cross terms obtained from conventional combination rules that resulted in significant structural ordering and slowed ionic dynamics at the explicit Li interface, we address a key limitation of that parameterization: the overestimation of short-range interfacial ordering with consequent effects on ionic dynamics. To overcome this, we performed density functional theory (DFT) calculations to parameterize the cross-term interactions, resulting in Morse potentials that describe the non-bonded interactions between the electrolyte components (poly(ethylene oxide) (PEO) and LiTFSI salt) and the metallic lithium surface. Comparative MD simulations reveal that the parametrized model based on the Morse functional form significantly modifies the interfacial structure, promoting a [Li]
+
and [TFSI]
−
rich interfacial region and increasing the participation of [TFSI]
−
in the [Li]
+
coordination environment. In addition, the parametrized Morse model reduces the artificial confinement of [Li]
+
ions observed with the LJ description, leading to shorter coordination lifetimes and enhanced ionic mobility. This methodological advancement offers a more reliable atomistic framework for understanding structure-dynamics relationships at lithium metal electrode interfaces and may provide a basis for future studies of other polymer-based solid-state battery systems.
+
and [TFSI]
−
rich interfacial region and increasing the participation of [TFSI]
−
in the [Li]
+
coordination environment. In addition, the parametrized Morse model reduces the artificial confinement of [Li]
+
ions observed with the LJ description, leading to shorter coordination lifetimes and enhanced ionic mobility. This methodological advancement offers a more reliable atomistic framework for understanding structure-dynamics relationships at lithium metal electrode interfaces and may provide a basis for future studies of other polymer-based solid-state battery systems.
2.
Torres, Vanessa; Ebadi, Mahsa; Lourenço, Tuanan C.; Albuquerque, Marcelo; Venezuela, Pedro; Pedroza, Luana; Araujo, C. Moyses; Brandell, Daniel; Costa, Luciano T.
Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study Journal Article
Em: Electrochimica Acta, vol. 580, 2026, ISSN: 0013-4686.
Resumo | Links | BibTeX | Tags:
@article{Torres2026b,
title = {Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study},
author = {Vanessa Torres and Mahsa Ebadi and Tuanan C. Lourenço and Marcelo Albuquerque and Pedro Venezuela and Luana Pedroza and C. Moyses Araujo and Daniel Brandell and Luciano T. Costa},
doi = {10.1016/j.electacta.2026.150036},
issn = {0013-4686},
year = {2026},
date = {2026-12-20},
urldate = {2026-12-00},
journal = {Electrochimica Acta},
volume = {580},
publisher = {Elsevier BV},
abstract = {In this study, we develop a precise parameterization approach to construct an accurate classical molecular dynamics (MD) force field describing the interactions between solid polymer electrolytes (SPEs) and lithium metal anodes. Building upon our previous work (Electrochimica Acta 2017, 234, 43–51), which employed standard Lennard-Jones (LJ) interactions with cross terms obtained from conventional combination rules that resulted in significant structural ordering and slowed ionic dynamics at the explicit Li interface, we address a key limitation of that parameterization: the overestimation of short-range interfacial ordering with consequent effects on ionic dynamics. To overcome this, we performed density functional theory (DFT) calculations to parameterize the cross-term interactions, resulting in Morse potentials that describe the non-bonded interactions between the electrolyte components (poly(ethylene oxide) (PEO) and LiTFSI salt) and the metallic lithium surface. Comparative MD simulations reveal that the parametrized model based on the Morse functional form significantly modifies the interfacial structure, promoting a [Li]
+
and [TFSI]
−
rich interfacial region and increasing the participation of [TFSI]
−
in the [Li]
+
coordination environment. In addition, the parametrized Morse model reduces the artificial confinement of [Li]
+
ions observed with the LJ description, leading to shorter coordination lifetimes and enhanced ionic mobility. This methodological advancement offers a more reliable atomistic framework for understanding structure-dynamics relationships at lithium metal electrode interfaces and may provide a basis for future studies of other polymer-based solid-state battery systems.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this study, we develop a precise parameterization approach to construct an accurate classical molecular dynamics (MD) force field describing the interactions between solid polymer electrolytes (SPEs) and lithium metal anodes. Building upon our previous work (Electrochimica Acta 2017, 234, 43–51), which employed standard Lennard-Jones (LJ) interactions with cross terms obtained from conventional combination rules that resulted in significant structural ordering and slowed ionic dynamics at the explicit Li interface, we address a key limitation of that parameterization: the overestimation of short-range interfacial ordering with consequent effects on ionic dynamics. To overcome this, we performed density functional theory (DFT) calculations to parameterize the cross-term interactions, resulting in Morse potentials that describe the non-bonded interactions between the electrolyte components (poly(ethylene oxide) (PEO) and LiTFSI salt) and the metallic lithium surface. Comparative MD simulations reveal that the parametrized model based on the Morse functional form significantly modifies the interfacial structure, promoting a [Li]
+
and [TFSI]
−
rich interfacial region and increasing the participation of [TFSI]
−
in the [Li]
+
coordination environment. In addition, the parametrized Morse model reduces the artificial confinement of [Li]
+
ions observed with the LJ description, leading to shorter coordination lifetimes and enhanced ionic mobility. This methodological advancement offers a more reliable atomistic framework for understanding structure-dynamics relationships at lithium metal electrode interfaces and may provide a basis for future studies of other polymer-based solid-state battery systems.
+
and [TFSI]
−
rich interfacial region and increasing the participation of [TFSI]
−
in the [Li]
+
coordination environment. In addition, the parametrized Morse model reduces the artificial confinement of [Li]
+
ions observed with the LJ description, leading to shorter coordination lifetimes and enhanced ionic mobility. This methodological advancement offers a more reliable atomistic framework for understanding structure-dynamics relationships at lithium metal electrode interfaces and may provide a basis for future studies of other polymer-based solid-state battery systems.
3.
Rivera, Daniel D; Dalpian, Gustavo M.; Acosta, Carlos Mera
Magnetoelectric paramagnets: exchange-driven s-wave spin splitting in compensated magnets Journal Article
Em: J. Phys.: Condens. Matter, 2026, ISSN: 1361-648X.
Resumo | Links | BibTeX | Tags:
@article{Rivera2026d,
title = {Magnetoelectric paramagnets: exchange-driven s-wave spin splitting in compensated magnets},
author = {Daniel D Rivera and Gustavo M. Dalpian and Carlos Mera Acosta},
doi = {10.1088/1361-648x/aeb51e},
issn = {1361-648X},
year = {2026},
date = {2026-10-15},
urldate = {2026-10-15},
journal = {J. Phys.: Condens. Matter},
publisher = {IOP Publishing},
abstract = {<jats:title>Abstract</jats:title>
<jats:p>In conventional antiferromagnets, local electric environments remain equivalent and combined inversion and time-reversal PT symmetry enforces spin-degenerate bands, whereas altermagnets and related compensated phases realize this inequivalence as long-range order electric environments. Materials with zero net magnetization can, nevertheless, exhibit spin-split electronic bands when the local electric environments associated with opposite magnetic moments are inequivalent. Here we this regime in which electric inequivalence arises locally from a polymorphous magnetic configuration, represented by a static, globally compensated arrangement of nonzero local moments with distinct spin neighborhoods. These neighborhoods self-consistently generate site-dependent electric offsets through the exchange–correlation potential. The correlation between these offsets and the local moments produces a finite potential-weighted Néel vector even though the net magnetization vanishes, providing a route to exchange-driven, s-wave-like spin splitting without chemical substitution, structural relaxation, heterostructures, or long-range-ordered electric inequivalence. Using spin-density functional theory for EuB6, for which previous calculations identified spin-polymorphism-induced on-site electric inequivalence, we contrast an electrically homogeneous antiferromagnetic reference with polymorphous representations of the paramagnetic state. The former remains spin degenerate, whereas the polymorphous configurations develop environment-dependent charge redistribution and finite spin splitting in the unfolded spectral function. These results establish magnetic polymorphism as an additional design axis for spin-resolved electronic structures beyond ferromagnetism, ferrimagnetism, and altermagnetism.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>In conventional antiferromagnets, local electric environments remain equivalent and combined inversion and time-reversal PT symmetry enforces spin-degenerate bands, whereas altermagnets and related compensated phases realize this inequivalence as long-range order electric environments. Materials with zero net magnetization can, nevertheless, exhibit spin-split electronic bands when the local electric environments associated with opposite magnetic moments are inequivalent. Here we this regime in which electric inequivalence arises locally from a polymorphous magnetic configuration, represented by a static, globally compensated arrangement of nonzero local moments with distinct spin neighborhoods. These neighborhoods self-consistently generate site-dependent electric offsets through the exchange–correlation potential. The correlation between these offsets and the local moments produces a finite potential-weighted Néel vector even though the net magnetization vanishes, providing a route to exchange-driven, s-wave-like spin splitting without chemical substitution, structural relaxation, heterostructures, or long-range-ordered electric inequivalence. Using spin-density functional theory for EuB6, for which previous calculations identified spin-polymorphism-induced on-site electric inequivalence, we contrast an electrically homogeneous antiferromagnetic reference with polymorphous representations of the paramagnetic state. The former remains spin degenerate, whereas the polymorphous configurations develop environment-dependent charge redistribution and finite spin splitting in the unfolded spectral function. These results establish magnetic polymorphism as an additional design axis for spin-resolved electronic structures beyond ferromagnetism, ferrimagnetism, and altermagnetism.</jats:p>
<jats:p>In conventional antiferromagnets, local electric environments remain equivalent and combined inversion and time-reversal PT symmetry enforces spin-degenerate bands, whereas altermagnets and related compensated phases realize this inequivalence as long-range order electric environments. Materials with zero net magnetization can, nevertheless, exhibit spin-split electronic bands when the local electric environments associated with opposite magnetic moments are inequivalent. Here we this regime in which electric inequivalence arises locally from a polymorphous magnetic configuration, represented by a static, globally compensated arrangement of nonzero local moments with distinct spin neighborhoods. These neighborhoods self-consistently generate site-dependent electric offsets through the exchange–correlation potential. The correlation between these offsets and the local moments produces a finite potential-weighted Néel vector even though the net magnetization vanishes, providing a route to exchange-driven, s-wave-like spin splitting without chemical substitution, structural relaxation, heterostructures, or long-range-ordered electric inequivalence. Using spin-density functional theory for EuB6, for which previous calculations identified spin-polymorphism-induced on-site electric inequivalence, we contrast an electrically homogeneous antiferromagnetic reference with polymorphous representations of the paramagnetic state. The former remains spin degenerate, whereas the polymorphous configurations develop environment-dependent charge redistribution and finite spin splitting in the unfolded spectral function. These results establish magnetic polymorphism as an additional design axis for spin-resolved electronic structures beyond ferromagnetism, ferrimagnetism, and altermagnetism.</jats:p>
4.
Huacarpuma, Bill D. Aparicio; Pereira, Teldo A. S.; Milošević, Milorad V.; Silva, Alysson M. A.; Dias, Alexandre C.; Junior, Luiz A. Ribeiro
Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer Journal Article
Em: Surfaces and Interfaces, vol. 98, 2026, ISSN: 2468-0230.
Resumo | Links | BibTeX | Tags:
@article{Huacarpuma2026c,
title = {Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer},
author = {Bill D. Aparicio Huacarpuma and Teldo A. S. Pereira and Milorad V. Milošević and Alysson M.A. Silva and Alexandre C. Dias and Luiz A. Ribeiro Junior},
doi = {10.1016/j.surfin.2026.110557},
issn = {2468-0230},
year = {2026},
date = {2026-10-14},
urldate = {2026-10-14},
journal = {Surfaces and Interfaces},
volume = {98},
publisher = {Elsevier BV},
abstract = {Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe-Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley-Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe-Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley-Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.
5.
Santos, Washington F.; Silva, Eudes Gomes; Candido, Denis R.; Rocha, Alexandre Reily
Orbitronics in Zero-dimensional Graphene Nanoflakes via Electrode Coupling Miscellaneous
2026.
Resumo | Links | BibTeX | Tags:
@misc{santos2026orbitronicszerodimensionalgraphenenanoflakes,
title = {Orbitronics in Zero-dimensional Graphene Nanoflakes via Electrode Coupling},
author = {Washington F. Santos and Eudes Gomes Silva and Denis R. Candido and Alexandre Reily Rocha},
url = {https://arxiv.org/abs/2610.20454},
year = {2026},
date = {2026-10-14},
urldate = {2026-01-01},
abstract = {We show that graphene nanoflakes realize a previously unexplored form of orbitronics in which orbital currents emerge in the absence of intrinsic angular momentum of the constituent atoms. Starting with a hexagonal graphene nanoflake, we demonstrate the presence of energy-degenerate eigenstates with opposite non-zero expectation values of the angular momentum. Placing electrodes in an appropriate configuration on the flake couples the reservoirs more strongly to one of the two opposite-angular-momentum states, yielding a chiral current that carries a net orbital angular momentum. The resulting circulating orbital currents generate magnetic fringe fields that are experimentally accessible with spin centers or superconducting quantum interference magnetometers, providing avenues for their experimental realization. Finally, our work establishes a new platform for exploring and studying orbitronics in zero-dimensional systems.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
We show that graphene nanoflakes realize a previously unexplored form of orbitronics in which orbital currents emerge in the absence of intrinsic angular momentum of the constituent atoms. Starting with a hexagonal graphene nanoflake, we demonstrate the presence of energy-degenerate eigenstates with opposite non-zero expectation values of the angular momentum. Placing electrodes in an appropriate configuration on the flake couples the reservoirs more strongly to one of the two opposite-angular-momentum states, yielding a chiral current that carries a net orbital angular momentum. The resulting circulating orbital currents generate magnetic fringe fields that are experimentally accessible with spin centers or superconducting quantum interference magnetometers, providing avenues for their experimental realization. Finally, our work establishes a new platform for exploring and studying orbitronics in zero-dimensional systems.
6.
Katiyar, Nirmal Kumar; Sai, Noorbasha Bhavani; Dariani, Guilherme Gurian; Galvao, Douglas S.; Ajayan, Pulickel M.; Autreto, Pedro A. S.; Vijayan, Sriram; Tiwary, Chandra Sekhar
In-Situ TEM Observation of Solid-State Phase Evolution in High-Entropy Alloy Nanoparticles Miscellaneous
2026.
Resumo | Links | BibTeX | Tags:
@misc{katiyar2026insitutemobservationsolidstate,
title = {In-Situ TEM Observation of Solid-State Phase Evolution in High-Entropy Alloy Nanoparticles},
author = {Nirmal Kumar Katiyar and Noorbasha Bhavani Sai and Guilherme Gurian Dariani and Douglas S. Galvao and Pulickel M. Ajayan and Pedro A. S. Autreto and Sriram Vijayan and Chandra Sekhar Tiwary},
url = {https://arxiv.org/abs/2610.14147},
year = {2026},
date = {2026-10-09},
urldate = {2026-01-01},
abstract = {The emergence of new materials has gone beyond conventional design principles. Among them are high entropy alloys (HEAs), in which multiple metallic elements coexist within a single unit cell. In this case, each atomic position in a solid material has a different chemical environment, leading to configurational entropy as high as that in the fully random or melted state, which has been frozen to a solid solution. However, the behaviour of such alloy systems at pre-melting temperatures is largely unknown, where atoms gain sufficient mobility and time to rearrange, leading to an enthalpic rather than an entropic interplay. This study demonstrated the phase transformation of HEA nanoclusters (CoCrFeMnNi) under high-resolution transmission electron microscopy (HRTEM) at different temperatures, including room temperature (RT), 550 °C, and 850 °C. The clustered nanoparticles coarsen into larger clusters, accompanied by compositional heterogeneity due to surface and lattice diffusion. This experimental finding of atomic mobility was further corroborated using molecular dynamics, which provides a detailed mechanistic description.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
The emergence of new materials has gone beyond conventional design principles. Among them are high entropy alloys (HEAs), in which multiple metallic elements coexist within a single unit cell. In this case, each atomic position in a solid material has a different chemical environment, leading to configurational entropy as high as that in the fully random or melted state, which has been frozen to a solid solution. However, the behaviour of such alloy systems at pre-melting temperatures is largely unknown, where atoms gain sufficient mobility and time to rearrange, leading to an enthalpic rather than an entropic interplay. This study demonstrated the phase transformation of HEA nanoclusters (CoCrFeMnNi) under high-resolution transmission electron microscopy (HRTEM) at different temperatures, including room temperature (RT), 550 °C, and 850 °C. The clustered nanoparticles coarsen into larger clusters, accompanied by compositional heterogeneity due to surface and lattice diffusion. This experimental finding of atomic mobility was further corroborated using molecular dynamics, which provides a detailed mechanistic description.
7.
Silva, Caue N.; Fonseca, Diego B.; Souza, Adauto J. F.; Macêdo, Antônio M. S.; Pereira, Luiz F. C.; Barbosa, Anderson L. R.
Parametric Glassiness in Graphene-based Electronic Lévy Glass Miscellaneous
2026.
Resumo | Links | BibTeX | Tags:
@misc{dasilva2026parametricglassinessgraphenebasedelectronic,
title = {Parametric Glassiness in Graphene-based Electronic Lévy Glass},
author = {Caue N. Silva and Diego B. Fonseca and Adauto J. F. Souza and Antônio M. S. Macêdo and Luiz F. C. Pereira and Anderson L. R. Barbosa},
url = {https://arxiv.org/abs/2610.13638},
year = {2026},
date = {2026-10-09},
urldate = {2026-01-01},
abstract = {Complex disordered conductors can display highly structured and parameter-sensitive transport even in the absence of a thermodynamically stable glass phase. Overlap distributions originally developed for replica symmetry breaking (RSB) provide a useful diagnostic of this organization, provided that their interpretation is distinguished from the equilibrium Parisi construction. In this study, we report RSB-like overlap phenomenology and parametric mesoscopic glassiness in a graphene-based electronic Lévy glass, a device that mimics optical phenomena via electronic processes. By tuning the Fermi energy, we can control the number of propagating wave modes and observe reentrant changes from narrowly centered to broad or bimodal overlap distributions. The phenomenology is observed in both graphene-based and conventional two-dimensional electron-gas electronic Lévy glasses, indicating its generality. Sample-resolved overlap distributions show that the effect is intrinsic to each disorder landscape, whereas the normalized conductance variance shows that the growth of the absolute variance is mainly caused by the increasing mean conductance. We therefore interpret the overlap as a measure of correlation among hierarchically organized transport pathways and the reentrant behavior as evidence of pinning, parameter-induced reorganizations, and mesoscopic chaos in coherent transport.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Complex disordered conductors can display highly structured and parameter-sensitive transport even in the absence of a thermodynamically stable glass phase. Overlap distributions originally developed for replica symmetry breaking (RSB) provide a useful diagnostic of this organization, provided that their interpretation is distinguished from the equilibrium Parisi construction. In this study, we report RSB-like overlap phenomenology and parametric mesoscopic glassiness in a graphene-based electronic Lévy glass, a device that mimics optical phenomena via electronic processes. By tuning the Fermi energy, we can control the number of propagating wave modes and observe reentrant changes from narrowly centered to broad or bimodal overlap distributions. The phenomenology is observed in both graphene-based and conventional two-dimensional electron-gas electronic Lévy glasses, indicating its generality. Sample-resolved overlap distributions show that the effect is intrinsic to each disorder landscape, whereas the normalized conductance variance shows that the growth of the absolute variance is mainly caused by the increasing mean conductance. We therefore interpret the overlap as a measure of correlation among hierarchically organized transport pathways and the reentrant behavior as evidence of pinning, parameter-induced reorganizations, and mesoscopic chaos in coherent transport.
8.
Farigliano, Lucas Martin; Ribeiro, Fabio Negreiros; Dalpian, Gustavo M.
Evaluating the Stability of 2D Compounds: Effects of Temperature, Mechanical Support and Vibrational Degrees of Freedom Journal Article
Em: Braz J Phys, vol. 56, não 6, 2026, ISSN: 1678-4448.
Resumo | Links | BibTeX | Tags:
@article{Farigliano2026,
title = {Evaluating the Stability of 2D Compounds: Effects of Temperature, Mechanical Support and Vibrational Degrees of Freedom},
author = {Lucas Martin Farigliano and Fabio Negreiros Ribeiro and Gustavo M. Dalpian},
doi = {10.1007/s13538-026-02160-1},
issn = {1678-4448},
year = {2026},
date = {2026-10-09},
urldate = {2026-12-00},
journal = {Braz J Phys},
volume = {56},
number = {6},
publisher = {Springer Science and Business Media LLC},
abstract = {<jats:title>Abstract</jats:title>
<jats:p>The thermodynamic stability of two-dimensional (2D) materials remains a critical bottleneck in their synthesis and practical application. While Density Functional Theory (DFT) has revolutionized the characterization of these systems, standard 0 K computational protocols often overlook the complex interplay between thermal fluctuations and structural constraints. In this work, we investigate the stability of 2D MgO monolayers, examining how temperature, structural flexibility and mechanical support from a Pd substrate influence the material’s energy landscape. Our findings show that the thermodynamic behavior depends strongly on the structural degrees of freedom accessible in the simulations. Adequately large simulation cells are required to capture long-wavelength vibrational modes that significantly lower the free energy through entropic contributions. We demonstrate that while freestanding monolayers become unstable at finite temperatures, mechanical coupling with a substrate provides a crucial stabilizing effect while modifying the electronic band gap and atomic mobility. These results provide a more accurate framework for predicting the behavior of 2D compounds under realistic experimental conditions and highlight the importance of including vibrational entropy and substrate effects in computational studies of two-dimensional materials.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>The thermodynamic stability of two-dimensional (2D) materials remains a critical bottleneck in their synthesis and practical application. While Density Functional Theory (DFT) has revolutionized the characterization of these systems, standard 0 K computational protocols often overlook the complex interplay between thermal fluctuations and structural constraints. In this work, we investigate the stability of 2D MgO monolayers, examining how temperature, structural flexibility and mechanical support from a Pd substrate influence the material’s energy landscape. Our findings show that the thermodynamic behavior depends strongly on the structural degrees of freedom accessible in the simulations. Adequately large simulation cells are required to capture long-wavelength vibrational modes that significantly lower the free energy through entropic contributions. We demonstrate that while freestanding monolayers become unstable at finite temperatures, mechanical coupling with a substrate provides a crucial stabilizing effect while modifying the electronic band gap and atomic mobility. These results provide a more accurate framework for predicting the behavior of 2D compounds under realistic experimental conditions and highlight the importance of including vibrational entropy and substrate effects in computational studies of two-dimensional materials.</jats:p>
<jats:p>The thermodynamic stability of two-dimensional (2D) materials remains a critical bottleneck in their synthesis and practical application. While Density Functional Theory (DFT) has revolutionized the characterization of these systems, standard 0 K computational protocols often overlook the complex interplay between thermal fluctuations and structural constraints. In this work, we investigate the stability of 2D MgO monolayers, examining how temperature, structural flexibility and mechanical support from a Pd substrate influence the material’s energy landscape. Our findings show that the thermodynamic behavior depends strongly on the structural degrees of freedom accessible in the simulations. Adequately large simulation cells are required to capture long-wavelength vibrational modes that significantly lower the free energy through entropic contributions. We demonstrate that while freestanding monolayers become unstable at finite temperatures, mechanical coupling with a substrate provides a crucial stabilizing effect while modifying the electronic band gap and atomic mobility. These results provide a more accurate framework for predicting the behavior of 2D compounds under realistic experimental conditions and highlight the importance of including vibrational entropy and substrate effects in computational studies of two-dimensional materials.</jats:p>
9.
Lucena, Ivana R. A. C.; Lewenkopf, Caio H.; Rocha, Alexandre Reily
Entropy Production in Mesoscopic Electronic Transport Beyond Weak-Coupling Miscellaneous
2026.
Resumo | Links | BibTeX | Tags:
@misc{lucena2026entropyproductionmesoscopicelectronic,
title = {Entropy Production in Mesoscopic Electronic Transport Beyond Weak-Coupling},
author = {Ivana R. A. C. Lucena and Caio H. Lewenkopf and Alexandre Reily Rocha},
url = {https://arxiv.org/abs/2610.12652},
year = {2026},
date = {2026-10-08},
urldate = {2026-01-01},
abstract = {We investigate the full statistics of entropy production in coherent mesoscopic conductors beyond the weak-coupling regime. Using the inside-outside perspective and the Landauer-Büttiker scattering framework, we relate entropy production to the full counting statistics of particle transport and show that the corresponding cumulant-generating function satisfies the fluctuation symmetry independently of the coupling strength. We obtain closed analytical expressions for the cumulant-generating function in the weak- and strong-coupling limits, enabling a detailed characterization of entropy production distributions and higher-order cumulants. These cumulants reveal distinct signatures of resonant transport and coherent fermionic partitioning. While coupling-induced broadening substantially modifies the transport statistics, the fluctuation symmetry imposed by microscopic reversibility remains preserved in the long-time limit.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
We investigate the full statistics of entropy production in coherent mesoscopic conductors beyond the weak-coupling regime. Using the inside-outside perspective and the Landauer-Büttiker scattering framework, we relate entropy production to the full counting statistics of particle transport and show that the corresponding cumulant-generating function satisfies the fluctuation symmetry independently of the coupling strength. We obtain closed analytical expressions for the cumulant-generating function in the weak- and strong-coupling limits, enabling a detailed characterization of entropy production distributions and higher-order cumulants. These cumulants reveal distinct signatures of resonant transport and coherent fermionic partitioning. While coupling-induced broadening substantially modifies the transport statistics, the fluctuation symmetry imposed by microscopic reversibility remains preserved in the long-time limit.
10.
Quispe, Juan Gomez; Autreto, Pedro A. S.
Modulating theElectronic Structure and Basal-PlaneAdsorption of Janus CrSSe through Mechanochemical Activation Journal Article
Em: 2026, ISSN: 2470-1343.
Resumo | Links | BibTeX | Tags:
@article{GomezQuispe2026b,
title = {Modulating theElectronic Structure and Basal-PlaneAdsorption of Janus CrSSe through Mechanochemical Activation},
author = {Juan Gomez Quispe and Pedro A. S. Autreto},
doi = {10.1021/acsomega.6c04409},
issn = {2470-1343},
year = {2026},
date = {2026-10-07},
urldate = {2026-10-07},
publisher = {American Chemical Society (ACS)},
abstract = {<jats:title>Abstract</jats:title>
<jats:p>Mechanochemical activation offers a reversible and chemically noninvasive route to tune the basal-plane reactivity of two-dimensional catalysts. Here, spin-polarized density functional theory calculations are employed to investigate strain- and curvature-engineered Janus CrSSe for the hydrogen evolution reaction, comparing H* adsorption on the CrSSe-S and CrSSe-Se surfaces and extending the analysis to zigzag CrSSe-NT(n,0) nanotubes. HER-relevant H adsorption thermodynamics are evaluated within the computational hydrogen electrode framework using the adsorption free energy, ΔGads, and the H* binding energy, Eb. Pristine 2D CrSSe exhibits strongly non-thermo-neutral H* adsorption with a pronounced polarity dependence. In-plane strain markedly reconstructs the electronic structure, with biaxial tension inducing metallicity and spin polarization and driving ΔGads close to thermo-neutral values. Curvature introduces an additional polarity-dependent degree of freedom: S-terminated nanotubes exhibit spin-polarized metallic behavior, whereas Se-terminated nanotubes remain semiconducting and converge to zero-net-spin states. A pronounced structural–magnetic crossover between CrSSe-NT-S(20,0) and (21,0) is accompanied by an abrupt change in H* binding, revealing a direct coupling between curvature, magnetism, and chemisorption. Moderate axial tensile strain of 3–5% further tunes this curvature-dependent adsorption response and brings ΔGads closer to the thermo-neutral regime over a broad range of nanotube diameters. Overall, these results establish strain, curvature, and Janus polarity as coupled physical descriptors for controlling the electronic, magnetic, and hydrogen adsorption properties of CrSSe nanostructures.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>Mechanochemical activation offers a reversible and chemically noninvasive route to tune the basal-plane reactivity of two-dimensional catalysts. Here, spin-polarized density functional theory calculations are employed to investigate strain- and curvature-engineered Janus CrSSe for the hydrogen evolution reaction, comparing H* adsorption on the CrSSe-S and CrSSe-Se surfaces and extending the analysis to zigzag CrSSe-NT(n,0) nanotubes. HER-relevant H adsorption thermodynamics are evaluated within the computational hydrogen electrode framework using the adsorption free energy, ΔGads, and the H* binding energy, Eb. Pristine 2D CrSSe exhibits strongly non-thermo-neutral H* adsorption with a pronounced polarity dependence. In-plane strain markedly reconstructs the electronic structure, with biaxial tension inducing metallicity and spin polarization and driving ΔGads close to thermo-neutral values. Curvature introduces an additional polarity-dependent degree of freedom: S-terminated nanotubes exhibit spin-polarized metallic behavior, whereas Se-terminated nanotubes remain semiconducting and converge to zero-net-spin states. A pronounced structural–magnetic crossover between CrSSe-NT-S(20,0) and (21,0) is accompanied by an abrupt change in H* binding, revealing a direct coupling between curvature, magnetism, and chemisorption. Moderate axial tensile strain of 3–5% further tunes this curvature-dependent adsorption response and brings ΔGads closer to the thermo-neutral regime over a broad range of nanotube diameters. Overall, these results establish strain, curvature, and Janus polarity as coupled physical descriptors for controlling the electronic, magnetic, and hydrogen adsorption properties of CrSSe nanostructures.</jats:p>
<jats:p>Mechanochemical activation offers a reversible and chemically noninvasive route to tune the basal-plane reactivity of two-dimensional catalysts. Here, spin-polarized density functional theory calculations are employed to investigate strain- and curvature-engineered Janus CrSSe for the hydrogen evolution reaction, comparing H* adsorption on the CrSSe-S and CrSSe-Se surfaces and extending the analysis to zigzag CrSSe-NT(n,0) nanotubes. HER-relevant H adsorption thermodynamics are evaluated within the computational hydrogen electrode framework using the adsorption free energy, ΔGads, and the H* binding energy, Eb. Pristine 2D CrSSe exhibits strongly non-thermo-neutral H* adsorption with a pronounced polarity dependence. In-plane strain markedly reconstructs the electronic structure, with biaxial tension inducing metallicity and spin polarization and driving ΔGads close to thermo-neutral values. Curvature introduces an additional polarity-dependent degree of freedom: S-terminated nanotubes exhibit spin-polarized metallic behavior, whereas Se-terminated nanotubes remain semiconducting and converge to zero-net-spin states. A pronounced structural–magnetic crossover between CrSSe-NT-S(20,0) and (21,0) is accompanied by an abrupt change in H* binding, revealing a direct coupling between curvature, magnetism, and chemisorption. Moderate axial tensile strain of 3–5% further tunes this curvature-dependent adsorption response and brings ΔGads closer to the thermo-neutral regime over a broad range of nanotube diameters. Overall, these results establish strain, curvature, and Janus polarity as coupled physical descriptors for controlling the electronic, magnetic, and hydrogen adsorption properties of CrSSe nanostructures.</jats:p>
11.
de O. Batista, André L.; Palheta, João Marcos T.; Santos, Emanuel J. A.; Bastos, Carlos Maciel O.; Pereira, Teldo A. S.; Guedes-Sobrinho, Diego; Rêgo, Celso R. C.; Júnior, Luiz A. Ribeiro; Piotrowski, Maur'ıcio J.; Dias, Alexandre C.
First-principles investigation of gas molecule adsorption on pristine and defective $text2H-mathrmTiBr_2$ monolayers Journal Article
Em: Phys. Rev. Mater., vol. 10, iss. 10, pp. 104003, 2026.
Resumo | Links | BibTeX | Tags:
@article{qt6p-b5jj,
title = {First-principles investigation of gas molecule adsorption on pristine and defective $text2H-mathrmTiBr_2$ monolayers},
author = {André L. de O. Batista and João Marcos T. Palheta and Emanuel J. A. Santos and Carlos Maciel O. Bastos and Teldo A. S. Pereira and Diego Guedes-Sobrinho and Celso R. C. Rêgo and Luiz A. Ribeiro Júnior and Maur'ıcio J. Piotrowski and Alexandre C. Dias},
url = {https://link.aps.org/doi/10.1103/qt6p-b5jj},
doi = {10.1103/qt6p-b5jj},
year = {2026},
date = {2026-10-06},
urldate = {2026-10-01},
journal = {Phys. Rev. Mater.},
volume = {10},
issue = {10},
pages = {104003},
publisher = {American Physical Society},
abstract = {Recently, transition metal dihalides have emerged as a promising class of two-dimensional materials with unique electronic and optoelectronic properties, although their defect-mediated surface chemistry remains largely unexplored. Herein, we employed density functional theory calculations to investigate the adsorption of gas molecules (CO, CO2, H2, H2O, N2, and O2) on pristine and defective 2H-TiBr2 monolayers containing a Br monovacancy. The pristine substrate exhibits weak physisorption dominated by van der Waals interactions, preserving both the intrinsic semiconducting character and the electronic structure of the monolayer. In contrast, the introduction of a Br vacancy substantially enhances the local surface reactivity by exposing undercoordinated Ti atoms that act as active adsorption centers. While CO, CO2, and H2 remain weakly adsorbed even in the presence of the vacancy, H2O exhibits a stronger molecular adsorption without bond dissociation, whereas N2 and O2 undergo strong chemisorption at the defect site. Combined Bader, PDOS, charge-density-difference, and structural analyses support a defect-mediated charge-transfer mechanism in which electrons are transferred from localized Ti 𝑑 states toward low-lying molecular 𝜋* antibonding orbitals, weakening the intramolecular bonds and leading to significant N–N bond elongation and dissociative adsorption of O2. The vacancy-induced functionalization also modifies the electronic structure by introducing localized midgap states, qualitatively reducing the PBE band gap, and stabilizing a magnetic moment of 1.00𝜇B. Our results show that defect engineering is a promising strategy to tune the reactivity and electronic properties of TiBr2 monolayers, providing an atomistic foundation for future studies on gas sensing and heterogeneous catalysis.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, transition metal dihalides have emerged as a promising class of two-dimensional materials with unique electronic and optoelectronic properties, although their defect-mediated surface chemistry remains largely unexplored. Herein, we employed density functional theory calculations to investigate the adsorption of gas molecules (CO, CO2, H2, H2O, N2, and O2) on pristine and defective 2H-TiBr2 monolayers containing a Br monovacancy. The pristine substrate exhibits weak physisorption dominated by van der Waals interactions, preserving both the intrinsic semiconducting character and the electronic structure of the monolayer. In contrast, the introduction of a Br vacancy substantially enhances the local surface reactivity by exposing undercoordinated Ti atoms that act as active adsorption centers. While CO, CO2, and H2 remain weakly adsorbed even in the presence of the vacancy, H2O exhibits a stronger molecular adsorption without bond dissociation, whereas N2 and O2 undergo strong chemisorption at the defect site. Combined Bader, PDOS, charge-density-difference, and structural analyses support a defect-mediated charge-transfer mechanism in which electrons are transferred from localized Ti 𝑑 states toward low-lying molecular 𝜋* antibonding orbitals, weakening the intramolecular bonds and leading to significant N–N bond elongation and dissociative adsorption of O2. The vacancy-induced functionalization also modifies the electronic structure by introducing localized midgap states, qualitatively reducing the PBE band gap, and stabilizing a magnetic moment of 1.00𝜇B. Our results show that defect engineering is a promising strategy to tune the reactivity and electronic properties of TiBr2 monolayers, providing an atomistic foundation for future studies on gas sensing and heterogeneous catalysis.
12.
Huacarpuma, Bill D. Aparicio; Pereira, Teldo A. S.; Milošević, Milorad V.; Silva, Alysson M. A.; Dias, Alexandre C.; Junior, Luiz A. Ribeiro
Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer Journal Article
Em: Surfaces and Interfaces, vol. 98, 2026, ISSN: 2468-0230.
Resumo | Links | BibTeX | Tags:
@article{Huacarpuma2026b,
title = {Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer},
author = {Bill D. Aparicio Huacarpuma and Teldo A.S. Pereira and Milorad V. Milošević and Alysson M.A. Silva and Alexandre C. Dias and Luiz A. Ribeiro Junior},
doi = {10.1016/j.surfin.2026.110557},
issn = {2468-0230},
year = {2026},
date = {2026-10-01},
urldate = {2026-10-00},
journal = {Surfaces and Interfaces},
volume = {98},
publisher = {Elsevier BV},
abstract = {Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.
13.
Huacarpuma, Bill D. Aparicio; Pereira, Teldo A. S.; Milošević, Milorad V.; Silva, Alysson M. A.; Dias, Alexandre C.; Junior, Luiz A. Ribeiro
Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer Journal Article
Em: Surfaces and Interfaces, vol. 98, 2026, ISSN: 2468-0230.
Resumo | Links | BibTeX | Tags:
@article{Huacarpuma2026,
title = {Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer},
author = {Bill D. Aparicio Huacarpuma and Teldo A.S. Pereira and Milorad V. Milošević and Alysson M.A. Silva and Alexandre C. Dias and Luiz A. Ribeiro Junior},
doi = {10.1016/j.surfin.2026.110557},
issn = {2468-0230},
year = {2026},
date = {2026-10-01},
urldate = {2026-10-00},
journal = {Surfaces and Interfaces},
volume = {98},
publisher = {Elsevier BV},
abstract = {Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.
14.
Barboza, Elisangela Silva; Dias, Alexandre C.; Costa, Diego R.; Farias, Gil Aquino; Venezuela, Pedro; Lima, Erika N.; Pereira, Teldo A. S.
First-principles investigation of 2D honeycomb III–V semiconductors: Stability, electronic structure, excitons and optical response Journal Article
Em: Computational Condensed Matter, vol. 48, 2026, ISSN: 2352-2143.
Resumo | Links | BibTeX | Tags:
@article{daSilvaBarboza2026,
title = {First-principles investigation of 2D honeycomb III–V semiconductors: Stability, electronic structure, excitons and optical response},
author = {Elisangela Silva Barboza and Alexandre C. Dias and Diego R. Costa and Gil Aquino Farias and Pedro Venezuela and Erika N. Lima and Teldo A. S. Pereira},
doi = {10.1016/j.cocom.2026.e01351},
issn = {2352-2143},
year = {2026},
date = {2026-10-01},
journal = {Computational Condensed Matter},
volume = {48},
publisher = {Elsevier BV},
abstract = {This study investigates the structural, electronic, vibrational, optical, and excitonic properties of conventional III–V semiconductors organized in a two-dimensional honeycomb lattice. Our methodology integrates first-principles calculations based on Density Functional Theory (DFT), supplemented by ab initio molecular dynamics (AIMD) simulations up to 300 K to confirm thermal stability. The dynamic stability was further corroborated through rigorous phonon dispersion analysis. Furthermore, a tight-binding method based on maximally localized Wannier functions, combined with the resolution of the Bethe–Salpeter equation was employed to elucidate the electronic structure and the influence of excitonic effects on the linear optical response. These findings provide a comprehensive understanding of the fundamental physics of III–V semiconductors in 2D architectures, establishing the theoretical benchmarks for their potential performance in advanced optoelectronic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This study investigates the structural, electronic, vibrational, optical, and excitonic properties of conventional III–V semiconductors organized in a two-dimensional honeycomb lattice. Our methodology integrates first-principles calculations based on Density Functional Theory (DFT), supplemented by ab initio molecular dynamics (AIMD) simulations up to 300 K to confirm thermal stability. The dynamic stability was further corroborated through rigorous phonon dispersion analysis. Furthermore, a tight-binding method based on maximally localized Wannier functions, combined with the resolution of the Bethe–Salpeter equation was employed to elucidate the electronic structure and the influence of excitonic effects on the linear optical response. These findings provide a comprehensive understanding of the fundamental physics of III–V semiconductors in 2D architectures, establishing the theoretical benchmarks for their potential performance in advanced optoelectronic applications.
15.
de Araujo, Karen Rafaela Gonçalves; de Paula Meirelles, Gabriela; Carneiro, Leonardo Martins; Godoi, Alexandre Barcia; Aith, Fernando Mussa Abujamra; da Costa, José Luiz; Homem-de-Mello, Paula; Yonamine, Mauricio
Exploring dual-use risks of large language models for new psychoactive substances: a severity-based vulnerability analysis Journal Article
Em: International Journal of Drug Policy, vol. 156, 2026, ISSN: 0955-3959.
Resumo | Links | BibTeX | Tags:
@article{deAraujo2026,
title = {Exploring dual-use risks of large language models for new psychoactive substances: a severity-based vulnerability analysis},
author = {Karen Rafaela Gonçalves de Araujo and Gabriela de Paula Meirelles and Leonardo Martins Carneiro and Alexandre Barcia Godoi and Fernando Mussa Abujamra Aith and José Luiz da Costa and Paula Homem-de-Mello and Mauricio Yonamine},
doi = {10.1016/j.drugpo.2026.105467},
issn = {0955-3959},
year = {2026},
date = {2026-10-00},
urldate = {2026-10-00},
journal = {International Journal of Drug Policy},
volume = {156},
publisher = {Elsevier BV},
abstract = {Recent advances in large language models (LLMs) have profoundly transformed scientific research in chemistry, enabling literature mining, the prediction of physicochemical and biological properties, and even the generation of novel molecular structures. However, such tools also raise concerns regarding malicious use, particularly in the context of the clandestine synthesis of new psychoactive substances (NPSs). In this study, we evaluate simulated scenarios of interaction with LLM-based chatbots to explore potential vulnerabilities in the provision of information that could facilitate illicit synthesis. Inspired by recent methodologies that apply LLMs to chemistry, we designed conceptual experiments involving different types of queries, ranging from neutral consultations to explicit attempts to obtain hazardous instructions. Our findings indicate that, although the models often refuse to provide direct answers, risks remain associated with the release of indirect information, bibliographic references, and technical details that could be exploited indiscriminately. The discussion emphasizes ethical and regulatory implications, proposing the need for red teaming strategies, risk-oriented databases, and cross-sectoral cooperation to mitigate potential misuse. This study contributes to the emerging debate on digital security in chemical sciences and outlines future directions for the responsible use of artificial intelligence.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recent advances in large language models (LLMs) have profoundly transformed scientific research in chemistry, enabling literature mining, the prediction of physicochemical and biological properties, and even the generation of novel molecular structures. However, such tools also raise concerns regarding malicious use, particularly in the context of the clandestine synthesis of new psychoactive substances (NPSs). In this study, we evaluate simulated scenarios of interaction with LLM-based chatbots to explore potential vulnerabilities in the provision of information that could facilitate illicit synthesis. Inspired by recent methodologies that apply LLMs to chemistry, we designed conceptual experiments involving different types of queries, ranging from neutral consultations to explicit attempts to obtain hazardous instructions. Our findings indicate that, although the models often refuse to provide direct answers, risks remain associated with the release of indirect information, bibliographic references, and technical details that could be exploited indiscriminately. The discussion emphasizes ethical and regulatory implications, proposing the need for red teaming strategies, risk-oriented databases, and cross-sectoral cooperation to mitigate potential misuse. This study contributes to the emerging debate on digital security in chemical sciences and outlines future directions for the responsible use of artificial intelligence.
16.
Renato D. Cunha, Maurício D. C. Neto; Homem-de-Mello, Paula
28.09.2026.
Resumo | Links | BibTeX | Tags:
@misc{nokey,
title = {Solvent organization and QM–MM nonbonded interactions govern excitation energies of cationic Methylene Blue: a multiscale Dual-MD/ML and QM/MMPol benchmark},
author = { Renato D. Cunha, Maurício D. C. Neto and Paula Homem-de-Mello},
doi = {https://doi.org/10.26434/chemrxiv.15009545/v1},
year = {2026},
date = {2026-09-28},
abstract = {Methylene blue (MB) has been utilized as a therapeutic agent and has been in clinical and research use for more than a century. The cationic nature of MB+ and the mutual polarization between solute and solvent constitute not just higher-order corrections but dominant contributions; accordingly, polarizable embedding approaches have been shown to substantially modify computed absorption characteristics of dyes in condensed phases, but it is still a challenge to reproduce the MB+ absorption spectrum. Here, we benchmark three multiscale simulation workflows, differing in force-field parametrization and configurational sampling strategy. In parallel, we evaluate five density-functional approximations to describe the electronic structure and to compute the associated absorption spectra of the solvated system. Consistent with experimental observations, methylene blue exhibits pronounced sensitivity to the local solvation environment, and the results indicate that the Dual-MD protocol is compatible with both conventional Born–Oppenheimer molecular dynamics (BOMD) and machine-learning (ML)-based potentials. Moreover, upon inclusion of explicit water molecules in the QM region, fully hybrid functionals yield excitation energies in excellent agreement with experiment.},
keywords = {},
pubstate = {published},
tppubtype = {presentation}
}
Methylene blue (MB) has been utilized as a therapeutic agent and has been in clinical and research use for more than a century. The cationic nature of MB+ and the mutual polarization between solute and solvent constitute not just higher-order corrections but dominant contributions; accordingly, polarizable embedding approaches have been shown to substantially modify computed absorption characteristics of dyes in condensed phases, but it is still a challenge to reproduce the MB+ absorption spectrum. Here, we benchmark three multiscale simulation workflows, differing in force-field parametrization and configurational sampling strategy. In parallel, we evaluate five density-functional approximations to describe the electronic structure and to compute the associated absorption spectra of the solvated system. Consistent with experimental observations, methylene blue exhibits pronounced sensitivity to the local solvation environment, and the results indicate that the Dual-MD protocol is compatible with both conventional Born–Oppenheimer molecular dynamics (BOMD) and machine-learning (ML)-based potentials. Moreover, upon inclusion of explicit water molecules in the QM region, fully hybrid functionals yield excitation energies in excellent agreement with experiment.
17.
de Lima, Jhionathan; Tromer, Raphael M.; Pereira, Luiz F. C.; Ferreira, Mauro S.; Woellner, Cristiano F.
Computational Designof Three-Dimensional NitrogenatedHoley Graphene Structures with Phase-Dependent Optoelectronic Properties Journal Article
Em: 2026, ISSN: 2470-1343.
Resumo | Links | BibTeX | Tags:
@article{deLima2026,
title = {Computational Designof Three-Dimensional NitrogenatedHoley Graphene Structures with Phase-Dependent Optoelectronic Properties},
author = {Jhionathan de Lima and Raphael M. Tromer and Luiz F. C. Pereira and Mauro S. Ferreira and Cristiano F. Woellner},
doi = {10.1021/acsomega.6c07967},
issn = {2470-1343},
year = {2026},
date = {2026-09-25},
urldate = {2026-09-25},
publisher = {American Chemical Society (ACS)},
abstract = {<jats:title>Abstract</jats:title>
<jats:p>In this work, we propose and comprehensively characterize two novel three-dimensional nitrogenated holey graphene (3D-NHG) structures, designated as the α and β phases. These architectures are predicted through a computational protocol based on the controlled compression of stacked 2D-NHG monolayers. Their dynamical and structural stabilities are assessed via phonon dispersion calculations and molecular dynamics simulations within the density-functional tight-binding framework. Density functional theory calculations reveal that the α phase is a semiconductor with an indirect HSE06 bandgap of 0.87 eV, whereas the β phase exhibits a zero-gap semiconducting character. Furthermore, optical calculations reveal strong absorption in the ultraviolet region, with negligible absorption throughout the visible range. These findings highlight the potential of 3D-NHG architectures as a versatile platform for tailoring the electronic and optical properties of carbon nitride frameworks for future optoelectronic applications.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>In this work, we propose and comprehensively characterize two novel three-dimensional nitrogenated holey graphene (3D-NHG) structures, designated as the α and β phases. These architectures are predicted through a computational protocol based on the controlled compression of stacked 2D-NHG monolayers. Their dynamical and structural stabilities are assessed via phonon dispersion calculations and molecular dynamics simulations within the density-functional tight-binding framework. Density functional theory calculations reveal that the α phase is a semiconductor with an indirect HSE06 bandgap of 0.87 eV, whereas the β phase exhibits a zero-gap semiconducting character. Furthermore, optical calculations reveal strong absorption in the ultraviolet region, with negligible absorption throughout the visible range. These findings highlight the potential of 3D-NHG architectures as a versatile platform for tailoring the electronic and optical properties of carbon nitride frameworks for future optoelectronic applications.</jats:p>
<jats:p>In this work, we propose and comprehensively characterize two novel three-dimensional nitrogenated holey graphene (3D-NHG) structures, designated as the α and β phases. These architectures are predicted through a computational protocol based on the controlled compression of stacked 2D-NHG monolayers. Their dynamical and structural stabilities are assessed via phonon dispersion calculations and molecular dynamics simulations within the density-functional tight-binding framework. Density functional theory calculations reveal that the α phase is a semiconductor with an indirect HSE06 bandgap of 0.87 eV, whereas the β phase exhibits a zero-gap semiconducting character. Furthermore, optical calculations reveal strong absorption in the ultraviolet region, with negligible absorption throughout the visible range. These findings highlight the potential of 3D-NHG architectures as a versatile platform for tailoring the electronic and optical properties of carbon nitride frameworks for future optoelectronic applications.</jats:p>
18.
Jayaraj, Anooja; Alvarruiz, Sergio; Falatko, Mia; He, Zhiren; Red, Jonathan; Schuch, Caua F.; Tenzin, Karma; Ye, Chao Chen; Ceresoli, Davide; da Costa, Marcio J. T.; Curtarolo, Stefano; Slawinska, Jagoda; Nardelli, Marco Buongiorno
PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials Miscellaneous
2026.
Resumo | Links | BibTeX | Tags:
@misc{jayaraj2026paoflowautomatedsuiteab,
title = {PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials},
author = {Anooja Jayaraj and Sergio Alvarruiz and Mia Falatko and Zhiren He and Jonathan Red and Caua F. Schuch and Karma Tenzin and Chao Chen Ye and Davide Ceresoli and Marcio J. T. da Costa and Stefano Curtarolo and Jagoda Slawinska and Marco Buongiorno Nardelli},
url = {https://arxiv.org/abs/2609.21984},
year = {2026},
date = {2026-09-18},
urldate = {2026-01-01},
abstract = {High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally consistent materials-property datasets and limiting AI-driven discovery workflows. Pseudo-atomic-orbital (PAO) Hamiltonians provide an exact tight-binding representation of first-principles electronic structure that enables the calculation of a wide range of electronic, optical, topological, and transport properties at negligible cost, thereby supporting scalable generation of training-quality data and AI-ready data infrastructures. In this work, we present PAOFLOW 3.0 -- an open-source Python suite that automates the construction and analysis of PAO Hamiltonians from plane-wave density functional theory calculations performed with either Quantum ESPRESSO or VASP. The resulting Hamiltonians enable efficient electronic structure interpolation, Fermi surface analysis, optical and dielectric response, transport coefficients, Berry phase and topological quantities, quantum transport, and other materials properties. Compared with previous releases, PAOFLOW 3.0 substantially extends the scope of the package through the introduction of internal projections enabling support for VASP calculations, self-consistent Hubbard U and V corrections obtained using ACBN0 and eACBN0 methods, generation of environment-dependent Slater-Koster tight-binding models, Landauer--BÃŒttiker quantum transport, and calculation of quantum oscillations using the integrated PySKEAF module. The theoretical foundations and the software architecture are presented together with representative calculations illustrating the current capabilities of the package.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally consistent materials-property datasets and limiting AI-driven discovery workflows. Pseudo-atomic-orbital (PAO) Hamiltonians provide an exact tight-binding representation of first-principles electronic structure that enables the calculation of a wide range of electronic, optical, topological, and transport properties at negligible cost, thereby supporting scalable generation of training-quality data and AI-ready data infrastructures. In this work, we present PAOFLOW 3.0 -- an open-source Python suite that automates the construction and analysis of PAO Hamiltonians from plane-wave density functional theory calculations performed with either Quantum ESPRESSO or VASP. The resulting Hamiltonians enable efficient electronic structure interpolation, Fermi surface analysis, optical and dielectric response, transport coefficients, Berry phase and topological quantities, quantum transport, and other materials properties. Compared with previous releases, PAOFLOW 3.0 substantially extends the scope of the package through the introduction of internal projections enabling support for VASP calculations, self-consistent Hubbard U and V corrections obtained using ACBN0 and eACBN0 methods, generation of environment-dependent Slater-Koster tight-binding models, Landauer--BÃŒttiker quantum transport, and calculation of quantum oscillations using the integrated PySKEAF module. The theoretical foundations and the software architecture are presented together with representative calculations illustrating the current capabilities of the package.
19.
de Castro, Alexandre A.; Silva, Henrique F.; Militani, Isabela A.; Mesquita, Antônio P. L.; da Cunha, Elaine F. F.; Homem-de-Mello, Paula; Ramalho, Teodorico C.
In silico studies into the therapeutic potential of organophosphorus compounds against Alzheimer's disease Journal Article
Em: Letters in Drug Design & Discovery, 2026, ISSN: 1570-1808.
Resumo | Links | BibTeX | Tags:
@article{deCastro2026,
title = {In silico studies into the therapeutic potential of organophosphorus compounds against Alzheimer's disease},
author = {Alexandre A. de Castro and Henrique F. Silva and Isabela A. Militani and Antônio P.L. Mesquita and Elaine F.F. da Cunha and Paula Homem-de-Mello and Teodorico C. Ramalho},
doi = {10.1016/j.lddd.2026.100560},
issn = {1570-1808},
year = {2026},
date = {2026-09-17},
urldate = {2026-09-00},
journal = {Letters in Drug Design & Discovery},
publisher = {Elsevier BV},
abstract = {Background: Alzheimer’s disease (AD) is the most prevalent form of dementia in the elderly and is
characterized by a progressive decline in cognitive function. Therapeutic strategies for AD have
largely been guided by the cholinergic hypothesis, which has driven the investigation of acetylcholinesterase inhibitors, including trichlorfon, as potential therapeutic agents.
Objectives: This study aims to propose novel organophosphorus (OP) compounds as HssAChE
inhibitors, based on the cholinergic hypothesis.
Methods: A diverse array of OP compounds was systematically evaluated using advanced computational approaches, along with rigorous statistical analyses. The most promising candidates
were further investigated through drug-likeness assessments, binding interaction analyses, and
mechanistic simulations.
Results: In particular, inhibitors 12, 13, 20, and 28 emerged as promising candidates for the
treatment of AD. However, following a detailed safety analysis, inhibitor 12 was identified as the
least toxic inhibitor, exhibiting favorable interactions with the molecular target. Molecular dynamics simulations indicated that inhibitor 12 is more energetically stabilized in the HssAChE
active site than the reference compound trichlorfon. QM/MM calculations further revealed a
lower energy barrier for the HssAChE inhibition mechanism.
Conclusions: These findings may facilitate the development of more effective and safer therapeutic options for the treatment of AD derived from this class of compounds.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Background: Alzheimer’s disease (AD) is the most prevalent form of dementia in the elderly and is
characterized by a progressive decline in cognitive function. Therapeutic strategies for AD have
largely been guided by the cholinergic hypothesis, which has driven the investigation of acetylcholinesterase inhibitors, including trichlorfon, as potential therapeutic agents.
Objectives: This study aims to propose novel organophosphorus (OP) compounds as HssAChE
inhibitors, based on the cholinergic hypothesis.
Methods: A diverse array of OP compounds was systematically evaluated using advanced computational approaches, along with rigorous statistical analyses. The most promising candidates
were further investigated through drug-likeness assessments, binding interaction analyses, and
mechanistic simulations.
Results: In particular, inhibitors 12, 13, 20, and 28 emerged as promising candidates for the
treatment of AD. However, following a detailed safety analysis, inhibitor 12 was identified as the
least toxic inhibitor, exhibiting favorable interactions with the molecular target. Molecular dynamics simulations indicated that inhibitor 12 is more energetically stabilized in the HssAChE
active site than the reference compound trichlorfon. QM/MM calculations further revealed a
lower energy barrier for the HssAChE inhibition mechanism.
Conclusions: These findings may facilitate the development of more effective and safer therapeutic options for the treatment of AD derived from this class of compounds.
characterized by a progressive decline in cognitive function. Therapeutic strategies for AD have
largely been guided by the cholinergic hypothesis, which has driven the investigation of acetylcholinesterase inhibitors, including trichlorfon, as potential therapeutic agents.
Objectives: This study aims to propose novel organophosphorus (OP) compounds as HssAChE
inhibitors, based on the cholinergic hypothesis.
Methods: A diverse array of OP compounds was systematically evaluated using advanced computational approaches, along with rigorous statistical analyses. The most promising candidates
were further investigated through drug-likeness assessments, binding interaction analyses, and
mechanistic simulations.
Results: In particular, inhibitors 12, 13, 20, and 28 emerged as promising candidates for the
treatment of AD. However, following a detailed safety analysis, inhibitor 12 was identified as the
least toxic inhibitor, exhibiting favorable interactions with the molecular target. Molecular dynamics simulations indicated that inhibitor 12 is more energetically stabilized in the HssAChE
active site than the reference compound trichlorfon. QM/MM calculations further revealed a
lower energy barrier for the HssAChE inhibition mechanism.
Conclusions: These findings may facilitate the development of more effective and safer therapeutic options for the treatment of AD derived from this class of compounds.
20.
Cardinot, Renata A.; Faria, Daiara; Santos, Márcio F.; Martins, Adriano S.; Amorim, Rodrigo G.
Unraveling the electronic properties of twisted C3N bilayers using the extended Hückel method Journal Article
Em: Surfaces and Interfaces, vol. 97, 2026, ISSN: 2468-0230.
Resumo | Links | BibTeX | Tags:
@article{Cardinot2026,
title = {Unraveling the electronic properties of twisted C3N bilayers using the extended Hückel method},
author = {Renata A. Cardinot and Daiara Faria and Márcio F. Santos and Adriano S. Martins and Rodrigo G. Amorim},
doi = {10.1016/j.surfin.2026.109974},
issn = {2468-0230},
year = {2026},
date = {2026-09-16},
journal = {Surfaces and Interfaces},
volume = {97},
publisher = {Elsevier BV},
abstract = {Layer rotations of two dimensional (2D) materials provide a novel degree of freedom for tailoring the electronic behavior of complex surfaces and interfaces. The twisted systems present very large supercells making the calculations with post-DFT methods challenging. Here, we use the extended Hückel method (EHM) to access the electronic properties of 2D twisted carbon nitride (C3N) bilayers. We employ computational target techniques such as density functional theory (DFT) and GW approximation as background methods in the EHM. Specifically, we obtain optimal wavefunction parameters and orbital onsite energies that best capture the electronic structure of C3N monolayer. Our results show excellent agreement in indirect band gaps, overall band structures, and density of states. Remarkably, the same parameter set can be directly transferred to high-symmetry stackings and small/large-angles twisted C3N bilayers without refitting. Overall agreement with DFT results was obtained, reproducing emergent features such as kagome patterns at small twisting angles, as well as trends in band gaps, band splittings, and band mixing. In addition, it effectively describes the bandgap control induced by the layers rotation. Furthermore, our results demonstrate the possibility of predicting the electronic properties of large twisted C3N bilayers, not previously reported in GW calculations, using an EHM fit to GW monolayer results. Therefore, the EHM enables the study of systems ranging from monolayer to massive complex structures with low computing cost, paving the way for future applications of 2D surface materials.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Layer rotations of two dimensional (2D) materials provide a novel degree of freedom for tailoring the electronic behavior of complex surfaces and interfaces. The twisted systems present very large supercells making the calculations with post-DFT methods challenging. Here, we use the extended Hückel method (EHM) to access the electronic properties of 2D twisted carbon nitride (C3N) bilayers. We employ computational target techniques such as density functional theory (DFT) and GW approximation as background methods in the EHM. Specifically, we obtain optimal wavefunction parameters and orbital onsite energies that best capture the electronic structure of C3N monolayer. Our results show excellent agreement in indirect band gaps, overall band structures, and density of states. Remarkably, the same parameter set can be directly transferred to high-symmetry stackings and small/large-angles twisted C3N bilayers without refitting. Overall agreement with DFT results was obtained, reproducing emergent features such as kagome patterns at small twisting angles, as well as trends in band gaps, band splittings, and band mixing. In addition, it effectively describes the bandgap control induced by the layers rotation. Furthermore, our results demonstrate the possibility of predicting the electronic properties of large twisted C3N bilayers, not previously reported in GW calculations, using an EHM fit to GW monolayer results. Therefore, the EHM enables the study of systems ranging from monolayer to massive complex structures with low computing cost, paving the way for future applications of 2D surface materials.