Data and scripts to generate figures, etc., in publication. See - histograms_toc_figs_1_2 for the TOC graphics and figures 1 and 2. - ccpVDZ_figs_3_4_5 for figures 3-5. - fcidumps for the integral fil
This combined experimental and computational study demonstrates how a metal center can drastically influence the reactivity of a coordinated ligand. We found that the consecutive formation of zerovale
Inspired by their geometrical perfection, intrinsic beauty, and particular properties of polyhedranes, a series of carbo-cages is proposed in silico via density functional theory computations. The ins
