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Résultat(s) 1 - 5 résultats de 5 pour la requête '"semi-empirical methods"', Temps de recherche: 0,77s Affiner les résultats
  1. 1
    Spin parameter optimization for spin-polarized extended tight-binding methods
    Sujets: “...misc semi‐empirical methods...”

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  2. 2
    ACCDB A collection of chemistry databases for broad computational purposes
    Sujets: “...misc semi-empirical methods...”

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  3. 3
    Shift-and-invert parallel spectral transformation eigensolver Massively parallel performance for density-functional based tight-binding
    Sujets: “...misc semi-empirical methods...”

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  4. 4
    Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
    Sujets: “...misc semi-empirical methods...”

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  5. 5
    13C and 15N CP/MAS, 1H-15N SCT CP/MAS and FTIR spectroscopy as tools for qualitative detection of the presence of zwitterionic and non-ionic forms of ansa-macrolide 3-formylrifamycin SV and its derivatives in solid state
    Sujets: “...misc PM6 semi-empirical method...”

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