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Atomistic dynamics

The Harris functional, together with other related simplifying approximations, has also been used to model a wide range of cluster and surface structures for silicon and carbon. With careful choice of nonspherical atomic orbitals used to construct the input density, these studies have demonstrated that the Harris functional can yield energies and structures that match self-consistent results relatively well. Furthermore, because these calculations are relatively efficient, this approach has been used to model full atomistic dynamics. [Pg.217]

Sumpter BG, Noid DW, Liang GL, Wunderlich B (1994) Atomistic Dynamics of Macromolecular Crystals. Adv Polymer Sci 116 27-72. [Pg.589]

See other pages where Atomistic dynamics is mentioned: [Pg.215]    [Pg.245]    [Pg.244]    [Pg.169]    [Pg.239]    [Pg.265]    [Pg.207]    [Pg.96]    [Pg.69]    [Pg.194]    [Pg.280]    [Pg.221]    [Pg.334]    [Pg.1]    [Pg.150]    [Pg.308]    [Pg.246]    [Pg.232]    [Pg.224]    [Pg.188]    [Pg.295]    [Pg.222]    [Pg.137]    [Pg.363]    [Pg.249]    [Pg.37]    [Pg.179]    [Pg.261]    [Pg.232]    [Pg.232]    [Pg.161]    [Pg.354]    [Pg.245]    [Pg.262]    [Pg.212]    [Pg.139]    [Pg.241]    [Pg.232]    [Pg.215]    [Pg.256]    [Pg.193]    [Pg.214]    [Pg.197]    [Pg.283]    [Pg.273]    [Pg.245]    [Pg.27]    [Pg.31]   
See also in sourсe #XX -- [ Pg.27 ]



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