surface enhanced Raman spectroscopynon-linear Raman spectroscopyThis contribution reports on the theoretical foundations of Raman spectroscopy. Since the discovery of the Raman effect in 1928, Raman spectroscopy with its linear and nonlinear variants has established itself as a powerful analytical tool in ...
In the Raman spectrum of apomorphine (both bare salt and commercial drug), two strong characteristic signals were found, which were assigned with the help of first-principles calculations: the band at 1589 cm−1 (assigned to the stretching mode of the B aromatic ring coupled with CH in-...
The large amount of methods used to approach this topic is an evidence of the interest it raised over the years, of the challenges it poses and of the different communities that are involved46. Rationalizing this huge amount of original theoretical works is the purpose of this review, which i...
Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example In this work, we present the state of the art in the use of theory (first principles, molecular dynamics, and statistical methods) for interpreting and und... JA...
In the present work, we have undertaken a careful experimental study of the Raman spectra of the β- and γ-forms of Ge3N4. These results reveal all lines expected by symmetry analysis. We have supplemented the experimental study with a first principles calculation of the vibrational mode ...
In situ high-pressure synchrotron X-ray diffraction, Raman scattering, and complementary first-principles calculations have revealed that structural and spectroscopic properties of lithium amidoborane compound are largely determined by multiple heteropolar dihydrogen bonds. The crystal structure of the compound...
The principles of this scheme should be sufficiently clear as to enable knowledgeable specialists to arrive at similar conclusions about a drug. The classification proposed is general enough such that most new drugs should fall within a class. However, it should be modified if necessary, if new ...
Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts A first-principles study based on the density functional theory has been carried out to evaluate the electronic and optical properties of anatase Ti 1 xCe ... C Fu,T Li,J Qi,... - 《Chemical Physic...
molecular nitrogen surrounding the laser absorbers was also heated, albeit likely to a lower temperature, producing multiple tiny ( < 500 nm) high-quality single-crystals on which Raman spectroscopy, powder X-ray diffraction and single-crystal X-ray diffraction (SCXRD) data were collected....
It is clear that the harmonic approximation has no first-principles basis and hence does not provide any insights into the nature of the anharmonic part of the potential, which itself is of great interest. In order to achieve accurate prediction in fundamental transition of the vibrational ...