51 research outputs found
Local Isoelectronic Reactivity of Solid Surfaces
The quantity w^N(r) = ( 1/ k^2 T_el)[partial n(r, T_el) / partial
T_el]_(v(r),N) is introduced as a convenient measure of the local isoelectronic
reactivity of surfaces. It characterizes the local polarizability of the
surface and it can be calculated easily. The quantity w^N(r) supplements the
charge transfer reactivity measured e.g. by the local softness to which it is
closely related. We demonstrate the applicability and virtues of the function
w^N(r) for the example of hydrogen dissociation and adsorption on Pd(100).Comment: RevTeX, 13 pages, 3 figures, to appear in Phys. Rev. Let
THE ELECTRONEGATIVITY EQUILIBRATION METHOD APPLIED TO GENERATING AB INITIO QUALITY ATOMIC CHARGES
Prediction of blood-brain partitioning : a model based on ab initio calculated quantum chemical descriptors
Determination of the stereochemistry of 3-hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine by vibrational circular dichroism and the effect of DFT integration grids
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Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method
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