topological indices are one of the oldest and most widely used descriptors in quantitative structureproperties relationvhips (qspr). amongst the topological indices used a,s descriptors in qspic., the wienerindex is by far the most popular index. as it has been shown that the wiener index has a strong correlationwith the chemical propenies of the compound.in this study, the relationship between...

We consider a model of colloidal spherical particles carrying a permanent dipole moment which is laterally shifted out of the particles' geometrical centres, i.e. the dipole vector is oriented perpendicular to the radius of the particles. Varying the shift δ from the centre, we analyse ground state structures for two, three and four hard spheres, using a simulated annealing procedure. We also c...

morphological changes in polyvinyl butyral (pvb) electrospun nanofibres can be acquired by preparation of pvb spinning solution in different solvents.  accordingly, three solvents, including ethyl alcohol, n-butanol and isopropanol, with diverse physical properties (e.g. boiling point, density, dipole moment and dielectric constant) were used to prepare polyvinyl butyral (pvb) spinning solution...

The experimentally observed high surface conductivity of hydrogenated diamond films is explained through ab initio results as well as model calculations based on the tight-binding molecular dynamics method. Our results support the previously reported experimental results indicating that the surface conductivity of the hydrogenated diamond surfaces is due to the surface adsorption of a H(3)O(+) ...

Morphological changes in Polyvinyl Butyral (PVB) electrospun nanofibres can be acquired by preparation of PVB spinning solution in different solvents.  Accordingly, three solvents, including ethyl alcohol, n-butanol and isopropanol, with diverse physical properties (e.g. boiling point, density, dipole moment and dielectric constant) were used to prepare PolyVinyl Butyral (PVB) spin...

A concept of CP-violating T,P-odd permanent molecular magnetic moments CP is introduced. We relate the moments to the electric dipole moment of electron eEDM and estimate CP for several diamagnetic polar molecules. The moments exhibit a steep, Z5, scaling with the nuclear charge Z of the heavier molecular constituent. A measurement of the CP-violating magnetization of a polarized sample of heav...

The Ni(II) and Zn(II) complexes with phenylpyridylformamidine (PhPyF) ligand, [Ni(PhPyF)Cl2] and [Zn(PhPyF)Cl2], have been prepared and investigated using different chemical techniques such as elemental analysis, molar conductance, FT-IR, UV-vis spectra and magnetic moment. The obtained chemical analysis data showed the formation of 1:1 (metal: ligand) ratio. The square planar and tetrahedral g...

In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully ...

Density functional theory (DFT) molecular dynamics simulations of a thin (approximately 15 A) water film on NaCl(001) have been performed, with the aim of understanding the structural and dynamic properties of this important interfacial water system. The interaction of the water film with the surface orders the water molecules in the immediate vicinity of the interface. This is reflected by osc...