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SBQT 2021

ISSN: 2965-5900
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Anais do Simpósio Brasileiro de Química Teórica
Proceedings of the XXI Brazilian Symposium on Theoretical Chemistry - Vol. 1 2021

ISSN: 2965-5900
  • English
  • Portuguese, Brazil
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Instituto Militar de Engenharia

Laís Guariento

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Papers 1Topics 2
  • Other

    Aplicação do MBAR

    Publication: Molecular dynamics investigation of the near critical behavior of halogens: thermodynamic and transport properties

    Boa tarde Laís,

    Poderia detalhar um pouco como foi feito o pós-processamento com o MBAR? Fiquei em dúvida com seu gráfico de resultados preliminares. Os pontos cheios seriam resultados diretos de simulações e a curva azul o MBAR. No caso então, o MBAR teve como função ajustar essa curva para determinar o ponto crítico?

    Grato,

    Kalil

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  • Other

    Sobre a metodologia usada

    Publication: Molecular dynamics investigation of the near critical behavior of halogens: thermodynamic and transport properties

    Olá, excelente trabalho.
    Os parâmetros de Temperatura, pressão e densidade no ponto crítico são os mesmos independente do sistema halógeno usado?

    Obrigado.
    Att. Lucas

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Co-authors (2)

  • Itamar Borges

    4 publications

  • Jakler

    2 publications

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