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The description of low-lying ππ* states of linear acenes by standard electronic structure methods is known to be challenging. Here, we broaden the framework of this problem by considering a set of fused heteroaromatic rings and demonstrate that standard el ...
We present first-principles mol. dynamics studies of the reductive C-S bond cleavage reaction in hexathioether complexes of the form [Re(9S3)2]m+ (with 9S3 = 1,4,7 trithiacyclononane and m = 1,2). Our calcns. show that electron transfer and bond dissocn. t ...
Tunneling electrons from a scanning tunneling microscope (STM) induce luminescence from C-60 and C-70 molecules forming fullerene nanocrystals grown on ultrathin NaCl films on Au(111). Intramolecular. uorescence and phosphorescence associated with the tran ...
Diffusion of carbon is the crucial step in chemical vapor deposition (CVD) growth of carbon nanotubes (CNTs) On metal nanoparticles. Using first principles techniques we model the binding and diffusion of carbon atoms and dimers on late transition (Ni, Pd, ...
