Time dependent density functional theory (TDDFT) was applied to a description of optically
allowed electronic transitions for C60 (I h), C70 (D 5 h), C76 (D 2), C78 (C 2 v), C78 (C 2 v ') …

82 metallofullerenes have been studied at room temperature by Raman (for M= La, Y, Ce,
Gd), far-infrared (FIR)(for M= La, Y, Ce), and inelastic neutron scattering (INS)(for M= La, Y) …

A survey of theoretical and combined experimental/theoretical studies of endohedral
metallofullerenes is given with the emphasis on endofullerenes with trimetallic nitride …

For all isolated pentagon isomers of the fullerenes C 60–C 86 with nonzero HOMO–LUMO
gap and for one nonclassical C 72 isomer (C 2 v), endohedral chemical shifts have been …

The DFTB (density-functional based tight-binding) method is used as a basis for simulating
13C NMR spectra of fullerenes and fullerene molecules. Magnetic shieldings are computed …

The square-wave voltammetry for a series of related fullerenes and metallofullerenes
measured in pyridine solutions containing 0.10 M tetra-n-butylammonium perchlorate is …

Low-energy excitations and optical absorption spectrum of C 60 are computed by using time-
dependent (TD) Hartree–Fock, TD-density functional theory (TD-DFT), TD DFT-based tight …

X-ray photoelectron and absorption spectra of C 78 isomers have been generated using
density functional theory with inclusion of the full core-hole potentials. Strong isomer …

Several samples of C60H36 have been prepared by the transfer hydrogenation method and
studied by infrared and Raman spectroscopy. The results are compared with published …

The C 1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine
structure (NEXAFS) spectroscopy for three C56 fullerene isomers and their chlorinated …