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Filtros : "Ab initio calculations" Limpar

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  • Artigo de periodico

    Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations (2023)

    Brito, Braulio Gabriel Alencar ; Hai, Guo-Qiang ; Cândido, Ladir

    Source: Chemical Physics Letters. Unidade: IFSC

    Subjects: TERMODINÂMICA, HIDROGÊNIO, MÉTODO DE MONTE CARLO

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    • ABNT

      BRITO, Braulio Gabriel Alencar e HAI, Guo-Qiang e CÂNDIDO, Ladir. Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations. Chemical Physics Letters, v. No 2023, p. 140856-1-140856-8, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.cplett.2023.140856. Acesso em: 24 abr. 2026.

    • APA

      Brito, B. G. A., Hai, G. -Q., & Cândido, L. (2023). Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations. Chemical Physics Letters, No 2023, 140856-1-140856-8. doi:10.1016/j.cplett.2023.140856

    • NLM

      Brito BGA, Hai G-Q, Cândido L. Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations [Internet]. Chemical Physics Letters. 2023 ; No 2023 140856-1-140856-8.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1016/j.cplett.2023.140856

    • Vancouver

      Brito BGA, Hai G-Q, Cândido L. Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations [Internet]. Chemical Physics Letters. 2023 ; No 2023 140856-1-140856-8.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1016/j.cplett.2023.140856

  • Artigo de periodico

    Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag) (2022)

    Silva, Lucas Rodrigues da; Morais, Felipe Orlando ; Mendonça, João Paulo Almeida de ; Galvão, Breno R. L.; Silva, Juarez Lopes Ferreira da

    Source: Computational Materials Science. Unidades: IQSC, IFSC

    Subjects: NANOPARTÍCULAS, QUÍMICA QUÂNTICA, ESTRUTURA ATÔMICA (QUÍMICA TEÓRICA)

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    • ABNT

      SILVA, Lucas Rodrigues da et al. Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag). Computational Materials Science, v. 215, p. 111805-1-111805-10, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.commatsci.2022.111805. Acesso em: 24 abr. 2026.

    • APA

      Silva, L. R. da, Morais, F. O., Mendonça, J. P. A. de, Galvão, B. R. L., & Silva, J. L. F. da. (2022). Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag). Computational Materials Science, 215, 111805-1-111805-10. doi:10.1016/j.commatsci.2022.111805

    • NLM

      Silva LR da, Morais FO, Mendonça JPA de, Galvão BRL, Silva JLF da. Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag) [Internet]. Computational Materials Science. 2022 ; 215 111805-1-111805-10.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1016/j.commatsci.2022.111805

    • Vancouver

      Silva LR da, Morais FO, Mendonça JPA de, Galvão BRL, Silva JLF da. Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag) [Internet]. Computational Materials Science. 2022 ; 215 111805-1-111805-10.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1016/j.commatsci.2022.111805

  • Artigo de periodico

    Anthocyanidins structural study using positive electrospray ionization triple quadrupole mass spectrometry and H/D exchange (2018)

    Poliseli, Camila B.; Ribeiro, Marcos; Tonin, Angelica P. P.; Vagula, Julianna M.; Santos, Oscar O.; Visentainer, Jesui Vergilio ; Pontes, Rodrigo M.; Moraes, Luiz Alberto Beraldo de ; Meurer, Eduardo Cesar

    Source: Journal of Mass Spectrometry. Unidade: FFCLRP

    Subjects: ESPECTROMETRIA DE MASSAS, IONIZAÇÃO DE GASES

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      POLISELI, Camila B. et al. Anthocyanidins structural study using positive electrospray ionization triple quadrupole mass spectrometry and H/D exchange. Journal of Mass Spectrometry, v. 53, n. 12, p. 1230-1237, 2018Tradução . . Disponível em: https://doi.org/10.1002/jms.4293. Acesso em: 24 abr. 2026.

    • APA

      Poliseli, C. B., Ribeiro, M., Tonin, A. P. P., Vagula, J. M., Santos, O. O., Visentainer, J. V., et al. (2018). Anthocyanidins structural study using positive electrospray ionization triple quadrupole mass spectrometry and H/D exchange. Journal of Mass Spectrometry, 53( 12), 1230-1237. doi:10.1002/jms.4293

    • NLM

      Poliseli CB, Ribeiro M, Tonin APP, Vagula JM, Santos OO, Visentainer JV, Pontes RM, Moraes LAB de, Meurer EC. Anthocyanidins structural study using positive electrospray ionization triple quadrupole mass spectrometry and H/D exchange [Internet]. Journal of Mass Spectrometry. 2018 ; 53( 12): 1230-1237.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1002/jms.4293

    • Vancouver

      Poliseli CB, Ribeiro M, Tonin APP, Vagula JM, Santos OO, Visentainer JV, Pontes RM, Moraes LAB de, Meurer EC. Anthocyanidins structural study using positive electrospray ionization triple quadrupole mass spectrometry and H/D exchange [Internet]. Journal of Mass Spectrometry. 2018 ; 53( 12): 1230-1237.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1002/jms.4293

  • Artigo de periodico

    Ab-initio calculations for a realistic sensor: A study of CO sensors based on nitrogen-rich carbon nanotubes (2012)

    Souza, A M; Rocha, A R; Fazzio, Adalberto ; Silva, Antonio Jose Roque da

    Source: AIP Advances. Unidade: IF

    Assunto: MECÂNICA QUÂNTICA

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    • ABNT

      SOUZA, A M et al. Ab-initio calculations for a realistic sensor: A study of CO sensors based on nitrogen-rich carbon nanotubes. AIP Advances, v. 2, n. 3, p. 032115/1-032115/8, 2012Tradução . . Disponível em: https://doi.org/10.1063/1.4739280. Acesso em: 24 abr. 2026.

    • APA

      Souza, A. M., Rocha, A. R., Fazzio, A., & Silva, A. J. R. da. (2012). Ab-initio calculations for a realistic sensor: A study of CO sensors based on nitrogen-rich carbon nanotubes. AIP Advances, 2( 3), 032115/1-032115/8. doi:10.1063/1.4739280

    • NLM

      Souza AM, Rocha AR, Fazzio A, Silva AJR da. Ab-initio calculations for a realistic sensor: A study of CO sensors based on nitrogen-rich carbon nanotubes [Internet]. AIP Advances. 2012 ;2( 3): 032115/1-032115/8.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1063/1.4739280

    • Vancouver

      Souza AM, Rocha AR, Fazzio A, Silva AJR da. Ab-initio calculations for a realistic sensor: A study of CO sensors based on nitrogen-rich carbon nanotubes [Internet]. AIP Advances. 2012 ;2( 3): 032115/1-032115/8.[citado 2026 abr. 24 ] Available from: https://doi.org/10.1063/1.4739280
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