2023
Antonin, Vanessa S.; Lucchetti, Lanna E. B.; Souza, Felipe M.; Pinheiro, Victor S.; Moura, João P. C.; Trench, Aline B.; de Almeida, James M.; Autreto, Pedro A. S.; Lanza, Marcos R. V.; Santos, Mauro C.
Sodium niobate microcubes decorated with ceria nanorods for hydrogen peroxide electrogeneration: An experimental and theoretical study Journal Article
Em: Journal of Alloys and Compounds, vol. 965, 2023, ISSN: 0925-8388.
@article{Antonin2023,
title = {Sodium niobate microcubes decorated with ceria nanorods for hydrogen peroxide electrogeneration: An experimental and theoretical study},
author = {Vanessa S. Antonin and Lanna E.B. Lucchetti and Felipe M. Souza and Victor S. Pinheiro and João P.C. Moura and Aline B. Trench and James M. de Almeida and Pedro A. S. Autreto and Marcos R.V. Lanza and Mauro C. Santos},
doi = {10.1016/j.jallcom.2023.171363},
issn = {0925-8388},
year = {2023},
date = {2023-11-00},
urldate = {2023-11-00},
journal = {Journal of Alloys and Compounds},
volume = {965},
publisher = {Elsevier BV},
keywords = {Materials Chemistry, Mechanical Engineering, Mechanics of Materials, Metals and Alloys},
pubstate = {published},
tppubtype = {article}
}
Buzelli, Thiago; Ipaves, Bruno; Almeida, Wanda Pereira; Galvao, Douglas Soares; Autreto, Pedro A. S.
Machine Learning-based Analysis of Electronic Properties as Predictors of Anticholinesterase Activity in Chalcone Derivatives Miscellaneous
2023.
@misc{buzelli2023machine,
title = {Machine Learning-based Analysis of Electronic Properties as Predictors of Anticholinesterase Activity in Chalcone Derivatives},
author = {Thiago Buzelli and Bruno Ipaves and Wanda Pereira Almeida and Douglas Soares Galvao and Pedro A. S. Autreto},
url = {https://arxiv.org/abs/2309.07312v1},
doi = { https://doi.org/10.48550/arXiv.2309.07312},
year = {2023},
date = {2023-09-13},
urldate = {2023-09-13},
abstract = {In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While the methodology of such correlation is well-established and has been effectively utilized in previous studies, we employed a more sophisticated approach: machine learning. Initially, we focused on a set of 22 molecules sharing a common chalcone skeleton and categorized them into two groups based on their IC50 indices: active and inactive. Utilizing the open-source software Orca, we conducted calculations to determine the geometries and electronic structures of these molecules. Over a hundred parameters were collected from these calculations, serving as the foundation for the features used in machine learning. These parameters included the Mulliken and Lowdin electronic populations of each atom within the skeleton, molecular orbital energies, and Mayer's free valences. Through our analysis, we developed numerous models and identified several successful candidates for effectively distinguishing between the two groups. Notably, the most informative descriptor for this separation relied solely on electronic populations and orbital energies. By understanding which computationally calculated properties are most relevant to specific biological activities, we can significantly enhance the efficiency of drug development processes, saving both time and resources.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While the methodology of such correlation is well-established and has been effectively utilized in previous studies, we employed a more sophisticated approach: machine learning. Initially, we focused on a set of 22 molecules sharing a common chalcone skeleton and categorized them into two groups based on their IC50 indices: active and inactive. Utilizing the open-source software Orca, we conducted calculations to determine the geometries and electronic structures of these molecules. Over a hundred parameters were collected from these calculations, serving as the foundation for the features used in machine learning. These parameters included the Mulliken and Lowdin electronic populations of each atom within the skeleton, molecular orbital energies, and Mayer’s free valences. Through our analysis, we developed numerous models and identified several successful candidates for effectively distinguishing between the two groups. Notably, the most informative descriptor for this separation relied solely on electronic populations and orbital energies. By understanding which computationally calculated properties are most relevant to specific biological activities, we can significantly enhance the efficiency of drug development processes, saving both time and resources.
Sousa, J M De; Machado, L D; Woellner, C F; Medina, M; Autreto, Pedro A. S.; Galvão, D S
Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation Journal Article
Em: J. Phys.: Condens. Matter, vol. 35, não 33, 2023, ISSN: 1361-648X.
@article{DeSousa2023,
title = {Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation},
author = {J M De Sousa and L D Machado and C F Woellner and M Medina and Pedro A. S. Autreto and D S Galvão},
doi = {10.1088/1361-648x/acd50b},
issn = {1361-648X},
year = {2023},
date = {2023-08-23},
urldate = {2023-08-23},
journal = {J. Phys.: Condens. Matter},
volume = {35},
number = {33},
publisher = {IOP Publishing},
abstract = {Abstract
Boron nitride nanotube peapods (BNNT-peapod) are composed of linear chains of C60 molecules encapsulated inside BNNTs, they were first synthesized in 2003. In this work, we investigated the mechanical response and fracture dynamics of BNNT-peapods under ultrasonic velocity impacts (from 1 km s−1 up to 6 km s−1) against a solid target. We carried out fully atomistic reactive molecular dynamics simulations using a reactive force field. We have considered the case of horizontal and vertical shootings. Depending on the velocity values, we observed tube bending, tube fracture, and C60 ejection. Furthermore, the nanotube unzips for horizontal impacts at certain speeds, forming bi-layer nanoribbons ‘incrusted’ with C60 molecules. The methodology used here is applicable to other nanostructures. We hope it motivates other theoretical investigations on the behavior of nanostructures at ultrasonic velocity impacts and aid in interpreting future experimental results. It should be stressed that similar experiments and simulations were carried out on carbon nanotubes trying to obtain nanodiamonds. The present study expands these investigations to include BNNT.},
keywords = {Condensed Matter Physics, General Materials Science},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>Boron nitride nanotube peapods (BNNT-peapod) are composed of linear chains of C<jats:sub>60</jats:sub> molecules encapsulated inside BNNTs, they were first synthesized in 2003. In this work, we investigated the mechanical response and fracture dynamics of BNNT-peapods under ultrasonic velocity impacts (from 1 km s<jats:sup>−1</jats:sup> up to 6 km s<jats:sup>−1</jats:sup>) against a solid target. We carried out fully atomistic reactive molecular dynamics simulations using a reactive force field. We have considered the case of horizontal and vertical shootings. Depending on the velocity values, we observed tube bending, tube fracture, and C<jats:sub>60</jats:sub> ejection. Furthermore, the nanotube unzips for horizontal impacts at certain speeds, forming bi-layer nanoribbons ‘incrusted’ with C<jats:sub>60</jats:sub> molecules. The methodology used here is applicable to other nanostructures. We hope it motivates other theoretical investigations on the behavior of nanostructures at ultrasonic velocity impacts and aid in interpreting future experimental results. It should be stressed that similar experiments and simulations were carried out on carbon nanotubes trying to obtain nanodiamonds. The present study expands these investigations to include BNNT.</jats:p>
de Oliveira, Caique Campos; Autreto, Pedro A. S.
Optimized 2D nanostructures for catalysis of hydrogen evolution reactions Journal Article
Em: MRS Advances, vol. 8, não 6, pp. 307–310, 2023, ISSN: 2059-8521.
@article{Oliveira2023b,
title = {Optimized 2D nanostructures for catalysis of hydrogen evolution reactions},
author = {Caique Campos de Oliveira and Pedro A. S. Autreto},
doi = {10.1557/s43580-023-00549-7},
issn = {2059-8521},
year = {2023},
date = {2023-06-00},
urldate = {2023-06-00},
journal = {MRS Advances},
volume = {8},
number = {6},
pages = {307--310},
publisher = {Springer Science and Business Media LLC},
keywords = {Condensed Matter Physics, General Materials Science, Mechanical Engineering, Mechanics of Materials},
pubstate = {published},
tppubtype = {article}
}
Lucchetti, Lanna E. B.; Autreto, Pedro A. S.; de Almeida, James M.; Santos, Mauro C.; Siahrostami, Samira
Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions Journal Article
Em: React. Chem. Eng., vol. 8, não 6, pp. 1285–1293, 2023, ISSN: 2058-9883.
@article{Lucchetti2023,
title = {Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions},
author = {Lanna E. B. Lucchetti and Pedro A. S. Autreto and James M. de Almeida and Mauro C. Santos and Samira Siahrostami},
doi = {10.1039/d3re00027c},
issn = {2058-9883},
year = {2023},
date = {2023-05-30},
journal = {React. Chem. Eng.},
volume = {8},
number = {6},
pages = {1285--1293},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {Different facets of ceria exhibit activities for the entire spectrum of oxygen electrochemistry.},
keywords = {Catalysis, Chemical Engineering (miscellaneous), Chemistry (miscellaneous), Fluid Flow and Transfer Processes, Process Chemistry and Technology},
pubstate = {published},
tppubtype = {article}
}
Different facets of ceria exhibit activities for the entire spectrum of oxygen electrochemistry.
Oliveira, Caique C.; Medina, Matheus; Galvao, Douglas S.; Autreto, Pedro A. S.
Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure Journal Article
Em: Phys. Chem. Chem. Phys., vol. 25, não 18, pp. 13088–13093, 2023, ISSN: 1463-9084.
@article{Oliveira2023,
title = {Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure},
author = {Caique C. Oliveira and Matheus Medina and Douglas S. Galvao and Pedro A. S. Autreto},
doi = {10.1039/d3cp00186e},
issn = {1463-9084},
year = {2023},
date = {2023-05-10},
journal = {Phys. Chem. Chem. Phys.},
volume = {25},
number = {18},
pages = {13088--13093},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {Fully atomistic molecular dynamics and density functional theory of hydrogenation process on 2D carbon allotrope: tetra-penta-deca-hexagonal graphene.},
keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},
pubstate = {published},
tppubtype = {article}
}
Fully atomistic molecular dynamics and density functional theory of hydrogenation process on 2D carbon allotrope: tetra-penta-deca-hexagonal graphene.
