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Molecular grand-canonical ensemble density functional theory and exploration of chemical space
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View: Figures


Image of FIG. 1.
FIG. 1.

Qualitative sketch of the nuclear (or proton) and electron real space distributions along the molecular axis of acetylene .

Image of FIG. 2.
FIG. 2.

(Color online) Illustration of the molecular Fukui function for ammonia. Left: isosurface of the electrostatic potential of ammonia (left) and of the molecular Fukui function (right), , as computed from the finite difference in the electrostatic potential in Eq. (36). Right: planar contour plot of the molecular Fukui, , function. On the -symmetry axis above the nitrogen perturbative positive point charges have been placed from 0.4 up to distance in steps of in order to compute the molecular Fukui function, , as approximated in Eq. (37). The results for and are illustrated and compared in Fig. 3.

Image of FIG. 3.
FIG. 3.

Finite difference results for the molecular Fukui function. is plotted as a function of the distance from the N-atom along the -symmetry axis in ammonia as depicted in Fig. 2. [Eq. (36)] corresponds to squares, whereas [Eq. (37)] corresponds to circles.

Image of FIG. 4.
FIG. 4.

(Color online) at for different charges as a function of time for . The free energy profile (diamonds) for the oxidation of ammonia, i.e., as a function of charge is superimposed .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular grand-canonical ensemble density functional theory and exploration of chemical space