Investigation of electronic transport under mechanical strain in a molecular junction composed of a polyyne bridge connected to SWCNT electrodes SM Corrêa, DFS Ferreira, MRS Siqueira, JC Reis-Silva, JFP Leal, ...
Physical Chemistry Chemical Physics 19 (33), 22078-22087, 2017
16 2017 Single-molecular diodes based on opioid derivatives MRS Siqueira, SM Corrêa, RM Gester, J Del Nero, A Neto
Journal of molecular modeling 21, 1-9, 2015
15 2015 Combined approach using clustering-random forest to evaluate partial discharge patterns in hydro generators ACN Pardauil, TP Nascimento, MRS Siqueira, UH Bezerra, WD Oliveira
Energies 13 (22), 5992, 2020
11 2020 Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior AM Guedes, SM Corrêa, DFS Ferreira, MRS Siqueira, RM Gester, A Neto, ...
Journal of molecular modeling 24, 1-9, 2018
11 2018 Stability, edge passivation effect, electronic and transport properties of POPGraphene nanoribbons EAV Mota, M Moura-Moreira, MRS Siqueira, CAB da Silva, J Del Nero
Physical Chemistry Chemical Physics 23 (3), 2483-2490, 2021
10 2021 Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygen DFS Ferreira, WD Oliveira, E Belo, R Gester, MRS Siqueira, AMJC Neto, ...
Journal of Molecular Graphics and Modelling 101, 107755, 2020
8 2020 A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections S Fonseca, L Santos, R Pereira, L Modesto-Costa, AR da Cunha, ...
Journal of Molecular Modeling 28 (4), 85, 2022
4 2022 Oseltamivir, uma correlação de deslocamento químico de 13C LB Wulff, G da Silva Prado, TF Giacomello, MRS Siqueira, ...
Brazilian Journal of Development 5 (12), 32129-32135, 2019
4 2019 Electronic confinement in α-pho-graphene devices by hydrogenation and width effect consonance DFS Ferreira, WD Oliveira, MRS Siqueira, CAB Silva Jr, J Del Nero
Materials Letters 347, 134609, 2023
3 2023 Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies R Gester, M Siqueira, AR Cunha, RS Araújo, PF Provasi, S Canuto
Chemical Physics Letters 831, 140807, 2023
1 2023 SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics AY Martins da Silva, TS Arouche, MRS Siqueira, TC Ramalho, ...
Journal of Biomolecular Structure and Dynamics, 1-16, 2023
1 2023 Biotransformation of 1-nitro-2-phenylethane 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis NSS Dos Santos, S Fonseca, FF Almeida, E Belo, M Siqueira, ...
Journal of Molecular Modeling 29 (8), 223, 2023
1 2023 Modulation of the NLO properties of p-coumaric acid by the solvent effects and proton dissociation MVA Damasceno, AR Cunha, PF Provasi, GI Pagola, M Siqueira, ...
Journal of Molecular Liquids 394, 123587, 2024
2024 Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis S Fonseca, NSS Dos Santos, A Torres, M Siqueira, A da Cunha, ...
The Journal of Physical Chemistry A 127 (51), 10807-10816, 2023
2023 Simple Harmonic Oscillator, Series, and Fourier Transform and Sturm-Liouville Operator–A Brief Discussion LS Barros, M Cavalcante, P Soledade, DA Sbrissa Neto, M Siqueira
Revista Brasileira de Ensino de Física 45, e20230046, 2023
2023 Oscilador harmônico simples, série e transformada de Fourier e operador de Sturm-Liouville–uma breve discussão LS Barros, M Cavalcante, P Soledade, DA Sbrissa, M Siqueira
Revista Brasileira de Ensino de Física 45, e20230046, 2023
2023 Nickel ion removal system using activated carbon: A theoretical investigation NML Gester, TA da Silva, JD Oliveira, RIS Santos, MRS Siqueira, ...
Computational and Theoretical Chemistry 1221, 114055, 2023
2023 Análise da recomposição do sistema de distribuição do Amapá após a perturbação que provocou o blecaute em 3 de novembro 2020 IO Cordeiro, PN Matos, AT dos Reis Fernandes, PB da Silva Grott, ...
Research, Society and Development 10 (16), e211101623648-e211101623648, 2021
2021 Combinação de Fatores de Escalonamentos de Deslocamentos Químicos de RMN de 13C e 1H (baseados em Regressões Lineares) e de Redes Neurais para Auxiliar a Determinação … EF Cardoso, GS Alves, SS Souza, ACF de Albuquerque, RCC Martins, ...
Brazilian Journal of Development 7 (3), 22930-22939, 2021
2021 Cálculos de RMN de 13C por meio das Abordagens GIAO, CSGT e IGAIM: Fatores de Escalonamentos para Terpenos GS Alves, EF Cardoso, SS Souza, ACF de Albuquerque, RCC Martins, ...
Brazilian Journal of Development 7 (3), 21247-21257, 2021
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