Résultat(s) 1 - 9 résultats de 9 pour la requête 'Naidoo, Kevin J', Temps de recherche: 2,09s Affiner les résultats
  1. 1
    Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  2. 2
    Anisotropic numerical potentials for coarse-grained modeling from high-speed multidimensional lookup table and interpolation algorithms
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  3. 3
    Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  4. 4
    Quantum supercharger library hyper-parallelism of the Hartree-Fock method
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  5. 5
    Quantum supercharger library hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  6. 6
    Acceleration of the GAMESS-UK electronic structure package on graphical processing units
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  7. 7
    Computing free energy hypersurfaces for anisotropic intermolecular associations
    Autres auteurs: “...Naidoo, Kevin J...”

    Article en ligne

  8. 8
    Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution
    Autres auteurs: “...Naidoo, Kevin J...”
    Article

  9. 9
    Carbohydrate solution simulations producing a force field with experimentally consistent primary alcohol rotational frequencies and populations
    Autres auteurs: “...Naidoo, Kevin J...”
    Article

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