the effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at b3lyp/6-311++g**//b3lyp/6-31+g* level. the singlet-triplet energy gaps, δes-t , values for all the above speciesincrease through fluorinated up, δes-ts and δehomo–lumos support the stability of the singlet statesinspite of...

The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. in this study, ir spectroscopy, homo-lumo energy gap, nbo analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

The reliability performance of InxGa1−xAs n-type metal–oxide–semiconductor field-effect transistors with Al2O3 gate dielectric under positive-bias temperature instability stress is investigated systematically. A model of stress-induced border traps was proposed to interpret all charge pumping and I–V experimental results excellently. The stress-induced border traps include recoverable donor tra...

We propose an automated protocol for designing the energy landscape of a protein energy function by optimizing its parameters. The parameters are optimized so that not only the global minimum energy conformation becomes native-like, but also the conformations distinct from the native structure have higher energies than those close to the native one. We classify low-energy conformations into thr...

Photoproduction events which have two or more jets with transverse energy E T > 4:5 GeV have been studied in the p centre of mass energy range 158 GeV < W < 247 GeV with the H1 detector at HERA. The fraction f (() of events with a rapidity gap between the two highest E T jets is measured as a function of the rapidity separation between the jet axes. A gap is deened as the absence between the je...

Successful and effective e-governance development is impossible without adequate civil servants’ qualification. E-Governance development in Commonwealth of Independent State (CIS) countries faces a lot of common hurdles, and the problem of insufficient civil servants’ skills in the field of egovernance is among the top of these issues. The article represents the results of several researches de...

A ternary type-I Si clathrate K(8)Ga(8)Si(38) has been revealed to be an indirect band gap semiconducting material with an energy gap (E(g)) of approximately 0.10 eV, which is much smaller than the calculated E(g) value that is 0.15 eV wider than E(g) of elemental Si with the diamond-type structure.

Electrical sensitivity of a Boron Nitride Nano Tube (BNNT) was examined toward hydroquinone (C6H4(OH)2), cyanogens (C2N2), methylacetylene (C3H4), ethylacetylene (C4H6), aniline (C6H5NH2), ethanol (C2H5OH), pyrrole (C4H...