Line strengths have been calculated in the form of Einstein A coefficients and f-values for a large number of bands of the A2Π–X2Σ+ and B2Σ+–X2Σ+ systems and rovibrational transitions within the X2Σ+ state of CN using Western’s pgopher program. The J dependence of the transition dipole moment matrix elements (the Herman–Wallis effect) has been taken into account. Rydberg–Klein–Rees potential en...

Understanding the polymorphic behavior of active pharmaceutical ingredients is important for formulation purposes and regulatory reasons. Metacetamol is an isomer of paracetamol and it similarly exhibits polymorphism. In the present article, it has been found that one of the polymorphs of metacetamol is only stable under increased pressure, which has led to the conclusion that metacetamol like ...

Phonon sideband optical spectroscopy determines the energy of the dark K-momentum exciton for (6,5) carbon nanotubes. One-phonon sidebands appear in absorption and emission, split by two zone-boundary (K-point) phonons. Their average energy locates the E11 K-momentum exciton 36 meV above the E11 bright level, higher than available theoretical estimates. A model for exciton-phonon coupling shows...

We present results of computer simulations of homogeneous crystal nucleation in the Gaussian core model. In our simulations, we study the competition between the body-centered-cubic (bcc), face-centered-cubic (fcc), and hexagonal-close-packed crystal phases. We find that the crystal nuclei that form from the metastable fluid phase are typically "mixed"; they do not consist of a single crystal p...

A new method for assessing the similarity of crystal structures is described. A similarity measure is important in classification and clustering problems in which the crystal structures are the source of information. Classification is particularly important for the understanding of properties of crystals, while clustering can be used as a data reduction step in polymorph prediction. The method ...

The metastable ilmenite polymorph of NaNbO(3), instead of the expected perovskite polymorph, may be prepared directly in one step under mild hydrothermal conditions by lowering pH and using close to stoichiometric amounts of metal precursors; in situ energy-dispersive X-ray diffraction shows that crystallisation occurs rapidly via a sequence of intermediate crystalline phases.

Template-free polymorph discrimination of CaCO(3) can be easily realized by a so-called double-jet method in aqueous solution under mild conditions, which may shed new light on the controlled crystallization of other inorganic material systems in which polymorph selection is of critical importance or is highly relevant to their properties.

The interaural level difference (ILD) is an important cue for the localization of sound sources. Just noticeable differences (JND) in ILD were measured in 12 normal hearing subjects for uncorrelated noise bands with a bandwidth of 13 octave and a different center frequency in both ears. In one ear the center frequency was either 250, 500, 1000, or 4000 Hz. In the other ear, a frequency shift of...

Li-Yb co-doped nano-crystalline ZnO has been synthesized by a method of thermal growth from the salt mixtures. X-ray diffraction, transmission electron microscopy, atomic absorption spectroscopy and optical spectroscopy confirm the doping and indicate that the dopants may form Li-Li and Yb(3+)-Li based nanoclusters. When pumped into the conduction and exciton absorption bands of ZnO between 250...

BACKGROUND Streptococcus mutans and Streptococcus sobrinus are considered to be important bacterial species in the initiation of human dental caries. Therefore, the establishment of a reliable genotyping method to distinguish S. mutans from S. sobrinus is of central importance. OBJECTIVE We assessed the usefulness of repetitive extragenic palindromic polymerase chain reaction (rep-PCR) using ...