Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated...

In this work we have used Fourier transform infrared (FTIR) / vibrational absorption (VA) spectroscopy to study two cancer cell lines: the Henrietta Lacks (HeLa) human cervix carcinoma and 5637 human bladder carcinoma cell lines. Our goal is to experimentally investigate biochemical changes and differences in these cells lines utilizing FTIR spectroscopy. We have used the chemometrical and stat...

Ultrafast dynamics of molecules at solid-liquid interfaces are of outstanding importance in chemistry and physics due to their involvement in processes of heterogeneous catalysis. We present a new spectroscopic approach to resolve coherent, time-resolved, 2D vibrational spectra as well as ultrafast vibrational relaxation dynamics of molecules adsorbed on metallic thin films in contact with liqu...

Vibrational spectroscopy (VS) is the analysis of molecular properties based on vibrations at the molecular level and it is highly selective1. VS produces a spectral fingerprint of a material, such as an active pharmaceutical ingredient (API), so is well-suited to both identify and verify the API raw material and its presence in a final product. There are three related analytical techniques that...

Eumelanin biopolymer synthetized from L-DOPA has been characterized by Raman and Surface Enhanced Raman Spectroscopy (SERS). Although Raman spectra of eumelanin were scarcely resolved, SERS measurements of this biopolymer on nanostructured gold substrate, provided a large enhancement of vibrational peaks related to functional groups adherent to the substrate, so that well resolved vibrational s...

This research group is studying structure and dynamics of molecules and clusters by two-color double resonance spectroscopy. New spectroscopic methods will also be developed to observe the higher vibrational state under collision-free condition. A molecular cluster is a microscopic system of solution and/or crystal, and is thought to provide detailed information on relaxation and reaction dynam...

A new algorithm for computing anharmonic vibrational states for polyatomic molecules is proposed. The algorithm starts with the vibrational self-consistent field ~VSCF! method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. The algorithm is developed in a version that computes the anharmonic vibrational spectroscopy directly fro...

Despite the importance of terpenes in biology, the environment, and catalysis, their vibrational spectra remain unassigned. Here, we present subwavenumber high-resolution broad-band sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene that reveal 10 peaks in the C-H stretching region at room temperature. The high spectral resolution resulted in spectra with more and b...

Spectroscopy is the study of the interaction between radiation and matter as a function of wavelength. Theoretical vibrational spectroscopy has been discussed in this paper. In this paper, various approximations for solving Schrödinger Equation have been discussed. Ab-initio methods and DFT methods, various basis set have been discussed in details.

Methyl benzoate is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of Methyl benzoate are calculated on different level (MP2, SCS, CCSD(T) with varying basis sets) ab initio PESs using the vibrational self-consistent field (VSCF) method and its correlation corrected extensions. Dual level schemes, ...