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Filtros : "ESTRUTURA ELETRÔNICA" "Journal of Chemical Theory and Computation" Removido: "1989" Limpar

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  • Artigo de periodico

    Electronic Structure of Water from Koopmans-Compliant Functionals (2021)

    Almeida, James Moraes de ; Nguyen, Ngoc Linh; Colonna, Nicola ; Chen, Wei ; Miranda, Caetano Rodrigues ; Pasquarello, Alfredo ; Marzari, Nicola

    Source: Journal of Chemical Theory and Computation. Unidade: IF

    Subjects: MATERIAIS, FÍSICO-QUÍMICA, ESPECTROSCOPIA DA LUZ, ESTRUTURA ELETRÔNICA, ÁGUA

    Versão PublicadaAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      ALMEIDA, James Moraes de et al. Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, v. 17, n. 7, p. 3923-3930, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00063. Acesso em: 04 nov. 2025.

    • APA

      Almeida, J. M. de, Nguyen, N. L., Colonna, N., Chen, W., Miranda, C. R., Pasquarello, A., & Marzari, N. (2021). Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, 17( 7), 3923-3930. doi:10.1021/acs.jctc.1c00063

    • NLM

      Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063

    • Vancouver

      Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063

  • Artigo de periodico

    Permutationally restrained diabatization by machine intelligence (2021)

    Shu, Yinan; Varga, Zoltan; Oliveira Filho, Antonio Gustavo Sampaio de ; Truhlar, Donald G.

    Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP

    Subjects: APRENDIZADO COMPUTACIONAL, ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, ACOPLAGEM

    Acesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      SHU, Yinan et al. Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, v. 17, n. 2, p. 1106-1116, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.0c01110. Acesso em: 04 nov. 2025.

    • APA

      Shu, Y., Varga, Z., Oliveira Filho, A. G. S. de, & Truhlar, D. G. (2021). Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, 17( 2), 1106-1116. doi:10.1021/acs.jctc.0c01110

    • NLM

      Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110

    • Vancouver

      Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110
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