Density functional theory, in combination with

The effects of the solvent and finite temperature (entropy) on the Wittig reaction are studied by using density functional theory in combination with molecular dynamics and a continuum solvation model.21 The introduction of the solvent dimethyl sulfoxide causes a change in the structure of the intermediate from the oxaphosphetane structure to the dipolar betaine structure. 

The static polarizabiliy of icosahedral fullerenes from Cgo to C2160 has been characterized using density functional theory in combination with both unscreened (uncoupled) and screened (coupled) approaches. In particular, a simple expression has been employed to estimate screened RPA values from the unscreened quantities. This expression uses an effective radius, which is determined from comparing the polarizability... 

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