Surface-enhanced Raman spectroscopy (SERS) has attracted a lot of attention in molecular sensing because of the remarkable ability of plasmonic metal nanostructures to enhance the weak Raman scattering process. On the other hand, coherent vibrational spectroscopy triggered by impulsive excitation using ultrafast laser pulses provides complete information about the temporal evolution of molecula...

Three special topics in the field of molecular spectrocopy are investigated using a variety of computational techniques. First, large-amplitude vibrational motions on ground-state singlet (S0) potential energy surfaces are analyzed for both the acetylene/vinylidene and the HCN/HNC isomerization systems. Electronic properties such as electric dipole moments and nuclear quadrupole coupling consta...

Vibrational spectroscopy plays a prominent role in the research and development of polymers. It provides useful information on their chemical, conformational, crystal and morphological structure. The study of elastomers by Raman spectroscopy has been desirable for a long time. It has allowed quantitative work on blends and isomeric elastomers and also the direct study of the rubber vulcanisatio...

In order to elucidate the difference between nitramine energetic materials, such as RDX (1,3,5-trinitro-1,3,5-triazacyclohexane), HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane), and CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane), and their nonenergetic model systems, including 1,4-dinitropiperazine, nitropiperidine, nitropyrrolidine, and dimethylnitramine, both nanosec...