the main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. in this respect, density functional theory (dft) in conjunction with the quantum theory of atoms in molecule (qtaim) has been employed to model the energetic and electronic features of tautomeric mechan...

ONIOM calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. The ONIOM method is performed using a combination of density functional theory and AM1 semiemperical method for alcohols and their corresponding conjugated bases. Deprotonation Gibbs free energies of alcohols are calculated and compare...

oniom calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. the oniom method is performed using a combination of density functional theory and am1 semiemperical method for alcohols and their corresponding conjugated bases. deprotonation gibbs free energies of alcohols are calculated and compare...

Deep observations of 6 cm polarized radio continuum emission of 8 Virgo spiral galaxies are presented. All galaxies show strongly asymmetric distributions of polarized intensity with elongated ridges located in the outer galactic disk. Such features are not found in existing observations of polarized radio continuum emission of field spiral galaxies, where the distribution of 6 cm polarized int...

We present arcsecond-resolution Submillimeter Array (SMA) polarimetric observations of the 880μm continuum emission from the protoplanetary disks around two nearby stars, HD 163296 and TW Hydrae. Although previous observations and theoretical work have suggested that a 2-3% polarization fraction should be common for the millimeter continuum emission from such disks, we detect no polarized conti...

in this paper, a higher order continuum model is presented based on the cosserat continuum theory in 3d numerical simulation of shear band localization. as the classical continuum models suffer from the pathological mesh-dependence in strain softening models, the governing equations are regularized by adding the rotational degrees-of-freedom to conventional degrees-of-freedom. the fundamental r...

The main result is that for λ strong limit singular failing the continuum hypothesis (i.e. 2 > λ), a polarized partition theorem holds. § 0. Introduction In the present paper we show a polarized partition theorem for strong limit singular cardinals λ failing the continuum hypothesis. Let us recall the following definition. {jeden} Definition 0.1. For ordinal numbers α1, α2, β1, β2 and a cardina...

Context. Evolution of spiral galaxies in the Virgo cluster. Aims. We determined the parameters of the interaction between the interstellar medium of NGC 4522 and the intracluster medium of the Virgo cluster. Methods. A dynamical model including ram pressure stripping is applied to the strongly Hi deficient Virgo spiral galaxy NGC 4522. A carefully chosen model snapshot is compared with existing...

The main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. In this respect, density functional theory (DFT) in conjunction with the quantum theory of atoms in molecule (QTAIM) has been employed to model the energetic and electronic features of tautomeric mechan...