Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule junctions have been used to manipulate electronic structure and related functional properties of molecules, electrical control of vibrational mode energies has...

The self-consistent charge density-functional tight-binding (SCC-DFTB) method is employed for studying various molecular properties of small fullerenes: C(28), C(60), and C(70). The computed bond distances, vibrational infrared and Raman spectra, vibrational densities of states, and electronic densities of states are compared with experiment (where available) and density-functional theory (DFT)...

Enantioenriched square-pyramidal oxo- and sulfidorhenium(v) complexes have been prepared and their stereochemistry studied by vibrational circular dichroism (VCD) spectroscopy.

A flexible scheme for decomposing the vibrational density of states in terms of the pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of states so that vibrational modes, in particular, localized modes, can be conveniently examined in terms of the correlation between the vibration at a gi...