Through cooking, I became interested in Maillard reactions and nasal receptors, fermentation, the hydrophilic-hydrophobic magic of egg yolks, denaturing proteins and the vibrational spectra
The topics include the theoretical investigation of the derivatives of favipiravir (T-705) as potential drug for Ebola virus, potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds, a density functional theory perspective analysis of optical properties of defected germanese mono-layer, the metastability of the boron-vacancy complex in silicon: insights from hybrid functional calculations, and density functional theory computations on vibrational spectra
: scaling procedures to improve the wave-numbers.
can be interpreted to give thermal energies of IR-active compounds, allowing these to be included in chemical kinetic and dynamical models.
Kawagoe, "Vibrational spectra
and structure of polyaniline," Macromolecules, vol.
Hubert Joe, "NBO analysis and vibrational spectra
of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory," Spectrochimica Acta Part A, vol.
This study focuses on the effect of terminal group change of the main polypyridyl ligand and the manifestation of these structural changes in both the electronic and vibrational spectra
of a series of systematically varied ruthenium complexes.
Aston, "Automatic baseline subtraction of vibrational spectra
using minima identification and discrimination via adaptive, least-squares thresholding," Applied spectroscopy, vol.
The IR and Raman vibrational spectra
are shown in the supplementary material (Figures S1 and S2, respectively).
The vibrational spectra
also showed no significant deviations from expectations.
Prabavathi, "Analysis of vibrational spectra
of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations," Spectrochimica Acta--Part A: Molecular and Biomolecular Spectroscopy, vol.
To describe the features of the vibrational spectra
of disordered media, the ideas of fractal geometry and the theory of percolation are applied effectively .