Time-domain calculations of the infrared and polarized Raman spectra of in aqueous solution

Article Abstract:

The time-domain computational method is used to calculate the infrared (IR) and polarized (isotropic and anisotropic) Raman spectra for the amide I band of tetraalanine ([(Ala).sub.4]) in aqueous solution. The calculated band profile showed a large negative noncoincidence effect from two types of conditions, the positive coupling between the amide I vibrations of peptide groups and the angle larger than 90 degree between the transition dipoles of the coupled vibrations.

Observations, Spectra, Amides, Aqueous solution reactions

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Characterization of paramagnetic species in N-doped TiO(sub 2) powders by EPR spectroscopy and DFT calculations

Article Abstract:

Electron paramagnetic resonance (EPR), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations are combined for the first time in an effort to characterize the paramagnetic species present in N-doped anatase TiO(sub 2) powders obtained by sol-gel synthesis. The calculations show that nitrogen doping leads to a substantial reduction of the energy cost to form oxygen vacancies in bulk TiO(sub 2).

Titanium compounds, Magnetic properties, Electron paramagnetic resonance

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DFT vibrational calculations of rhodamine 6G adsorbed on silver: Analysis of tip-enhanced Raman spectroscopy

Article Abstract:

The tip-enhanced field Raman (TERS) bands of rhodamine 6G (R6G), that were reported earlier, are assigned on the basis of density functional theory calculations at the 6-311++G(d,p) level. The TERS spectra of R6G are analyzed in detail, where interactions between the tip and R6G molecules and their enhancement mechanisms are discussed.

Silver compounds

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