Spektroskopický výzkum fullerenů a počítačové simulace
Fullerenes are carbon-based materials that exhibit unique chemical and physical properties. They can be conveniently characterized with spectroscopic methods combined with quantum-chemical computations. We review some aspects of quantum-chemical and molecular-dynamics simulations of the nuclear magnetic resonance (NMR) and magnetic circular dichroism (MCD) spectra. The theoretical analysis of the spectroscopic and chemical data provides better understanding of fullerene properties and guidance useful for developing their applications.