We present the method of theoretical calculations of the Raman intensities and the simulated Raman spectra of platinum(II) complexes. Theoretical Raman spectra of the anticancer agents: cisplatin (1), carboplatin (2), cis-[Pt(orotato)(NH3)2] (3), cis[PtCl2(NH3)(2-picoline)], ZD0473 (4), and the two transient species of 4 (the hydrolysis products) were calculated by density functional mPW1PW met...

Single bacterial spores were analyzed by using nonlinear Raman microspectroscopy based on coherent anti-Stokes Raman scattering (CARS). The Raman spectra were retrieved from CARS spectra and found to be in excellent agreement with conventionally collected Raman spectra. The phase retrieval method based on maximum entropy model revealed significant robustness to external noise. The direct compar...

The effect of chemical composition on the Raman spectra of a series of natural calcalkaline silicate glasses has been quantified by performing electron microprobe analyses and obtaining Raman spectra on glassy filaments (~450 µm) derived from a magma mingling experiment. The results provide a robust compositionally-dependent database for the Raman spectra of natural silicate glasses along the c...

In the current investigation, the molecular structure of the anticonvulsant agent (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide ((2E)-HIPC) was theoretically modelled using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) calculations. The Fourier transform (FT) infrared and FT-Raman spectra of (2E)-HIPC were also recorded, and the observed ...

PURPOSE To establish a tear analytical model by using Raman microspectroscopy to assess ocular surface diseases associated with infectious pathogens. METHODS The authors applied confocal Raman microspectroscopy based on the drop-coating deposition method on Ti/Au-coated glass slides to obtain sample spectra from different types of tears, including simplified synthetic tears (SSTs), SSTs mixed...

Glial cell line-derived neurotrophic factor (GDNF) is a member of the TGF-beta superfamily of proteins. It exists as a covalent dimer in solution, with the 15 kDa monomers linked by an interchain disulfide bond through the Cys101 residues. Sedimentation equilibrium and velocity experiments demonstrated that, after removal of the interchain disulfide bond, GDNF remains as a non-covalent dimer an...