Browsing by Subject "density functional theory"
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Generalized Rosenfeld scalings for tracer diffusivities in not-so-simple fluids: Mixtures and soft particles (2009-12)Rosenfeld [Phys. Rev. A 15, 2545 (1977)] originally noticed that casting the transport coefficients of simple monatomic equilibrium fluids in a specific dimensionless form makes them approximately single-valued functions ...
(2012)Enediynes are organic molecules that readily undergo a thermal rearrangement, now commonly known as the Bergman cyclization, to a cyclic para diradical form. Interest in this rearrangement was renewed when it was found to ...