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SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics.
J Biomol Struct Dyn. 2023 Sep 15:1-16. doi: 10.1080/07391102.2023.2252930. Online ahead of print.
J Biomol Struct Dyn. 2023.
PMID: 37712854
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.
Fonseca S, Santos L, Pereira R, Modesto-Costa L, da Cunha AR, Siqueira MRS, Carvalho FAO, Andrade-Filho T, Gester R.
Fonseca S, et al. Among authors: siqueira mrs.
J Mol Model. 2022 Mar 7;28(4):85. doi: 10.1007/s00894-022-05035-9.
J Mol Model. 2022.
PMID: 35377023
Review.
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Stability, edge passivation effect, electronic and transport properties of POPGraphene nanoribbons.
Mota EAV , Moura-Moreira M , Siqueira MRS , da Silva CAB , Del Nero J .
Mota EAV , et al. Among authors: siqueira mrs.
Phys Chem Chem Phys. 2021 Jan 28;23(3):2483-2490. doi: 10.1039/d0cp06126c.
Phys Chem Chem Phys. 2021.
PMID: 33463630
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Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygen.
Ferreira DFS, Oliveira WD, Belo E, Gester R, Siqueira MRS, Neto AMJC, Del Nero J.
Ferreira DFS, et al. Among authors: siqueira mrs.
J Mol Graph Model. 2020 Dec;101:107755. doi: 10.1016/j.jmgm.2020.107755. Epub 2020 Sep 15.
J Mol Graph Model. 2020.
PMID: 33007576
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Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior.
Guedes AM, Corrêa SM, Ferreira DFS, Siqueira MRS, Gester RM, Neto AMJC, Del Nero J.
Guedes AM, et al. Among authors: siqueira mrs.
J Mol Model. 2018 Aug 16;24(9):236. doi: 10.1007/s00894-018-3767-8.
J Mol Model. 2018.
PMID: 30116995
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Investigation of electronic transport under mechanical strain in a molecular junction composed of a polyyne bridge connected to SWCNT electrodes.
Corrêa SM, Ferreira DFS, Siqueira MRS, Reis-Silva JC, Leal JFP, da Silva CAB, Del Nero J.
Corrêa SM, et al. Among authors: siqueira mrs.
Phys Chem Chem Phys. 2017 Aug 23;19(33):22078-22087. doi: 10.1039/c7cp03080k.
Phys Chem Chem Phys. 2017.
PMID: 28795183
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Single-molecular diodes based on opioid derivatives.
Siqueira MR, Corrêa SM, Gester RM, Del Nero J, Neto AM.
Siqueira MR, et al.
J Mol Model. 2015 Dec;21(12):317. doi: 10.1007/s00894-015-2860-5. Epub 2015 Nov 27.
J Mol Model. 2015.
PMID: 26613894
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