The thermal (E)/(Z)-isomerization of 3-methyl-4-pyrimidinimine, 3MePMI, has been studied in the gas phase at MP2/6-31G* and with the inclusion of medium effects using the polarizable continuum method, PCM(MP2/6-31G*), and the solvation model density method, SMD(MP2/6-31G*). For the free molecule and for 3MePMI in each of 14 solvents, the structures were determined of the (E)- and (Z)-isomers, o...

The potential for dynamic chirality of an azapeptide nitrogen was examined by substitution of nitrogen for the α-carbon of the aspartate residue in the sweetener S,S-aspartame. Considering that S,S- and R,S-aspartame possess sweet and bitter tastes, respectively, a bitter-sweet taste of aza-aspartame 9 could be indicative of a low isomerization barrier for nitrogen chirality inter-conversion. A...

2014 A Schottky diode exhibits a barrier height which increases when the semiconductor doping is superficially inversed. This effect is modellized, so as to show the influence of the main parameters : doping and thickness of the inversion layer, interface state configuration, metal work function. The analysis of a few available experimental results is consistent with the assumption that the int...

A method for probing the strength of B-N dative bonds is reported. The activation parameters for nitrogen inversion in a series of azetidines tethered to boronate esters have been quantified by VT-NMR and the measured barriers correlated with data obtained by (11)B NMR, X-ray crystallography and MP2 calculations.

The molecular properties known to play an essential role in drug-receptor interaction of substructures models of bioactive molecules have been studied using chemical quantum calculations. 1,4-diformyl-piperazine and 1,4-dithionyl-piperazine have been used as models to probe conformational behaviors and some electronic properties of substructure of some tri-substituted piperazine showing dual an...

We present a new technique for 2D compact modeling of short-channel, nanoscale DG MOSFETs. In low-doped devices working in the subthreshold regime, the potential distribution is dominated by the capacitive coupling between the body contacts. This 2D potential is determined by a solution of the Laplace equation for the body using the technique of conformal mapping. Near threshold, where the spat...

Spectral and kinetic behavior of thermal cis-to-trans isomerization of 4-aminoazobenzene (AAB) is examined in various solvents of different polarities. In contrast to azobenzene (AB), it is found the rate of thermal isomerization of AAB is highly dependent on solvent polarity. Accelerated rates are observed in polar solvents as compared to nonpolar solvents. Moreover, a decrease in the barrier ...

We investigate the effect of nitrogen and boron doping on Li diffusion through defected graphene using first principles based density functional theory. While a high energy barrier rules out the possibility of Li- diffusion through the pristine graphene, the barrier reduces with the incorporation of defects. Among the most common defects in pristine graphene, Li diffusion through the divacancy ...

The controlled manipulation of the charge carrier concentration in nanometer thin layers is the basis of current semiconductor technology and of fundamental importance for device applications. Here we show that it is possible to induce a persistent inversion from n- to p-type in a 200-nm-thick surface layer of a germanium wafer by illumination with white and blue light. We induce the inversion ...