Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

One of the great dream experiments in Science is to directly observe atomic motions as they
occur. Femtosecond electron diffraction provided the first'light'of sufficient intensity to …

High-level quantum mechanical (QM) calculations are indispensable for accurate
explanation of natural phenomena on the atomistic level. Their staggering computational …

We show that the different bond orders of individual carbon-carbon bonds in polycyclic
aromatic hydrocarbons and fullerenes can be distinguished by noncontact atomic force …

We studied the interaction of 5-Fluorouracil (5-FU) with Au 32 and C 60 fullerene nanocage
by Density Functional Theory (DFT). From its different active sites, 5-FU was approached to …

Nanomaterials: Synthesis, Properties and Applications provides a comprehensive
introduction to nanomaterials, from how to make them to example properties, processing …

A simplified lcao‐dft‐lda scheme for calculations of structure and electronic structure of large
molecules, clusters, and solids is presented. Forces on the atoms are calculated in a …

Within the π-orbital axis vector theory, the total rehybridization required for closure of the
fullerenes is approximately conserved. This result allows the development of a structure …

Electron backscatter diffraction (EBSD) is one of the primary tools for crystal structure
determination. However, this method requires human input to select potential phases for …

When buckminsterfullerene was discovered in 1985, 1 Kroto suggested that it could be “the
first example of a spherical aromatic molecule”. Later, at about the time when Krätschmer …