Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code, and the calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew-Burke-Ernzerhof. This BN, called Pnma-BN, cont...

Cancer detection in early stage using a powerful and noninvasive tool is of high global interest. In this experiment, a small-molecular-weight glucose based derivative of Gd3+-1-(4-isothiocyanatobenzyl) diethylene tri amine penta acetic acid (Gd3+-p-SCN-Bn‐DTPA‐DG) as a novel potential MR imaging contrast agents was synthesized. Gd3+-p-SCN-Bn‐DTPA‐DG was synthesized with reacting of Glucosamine...

5-Fluorouracil (5-FU) is an anticancer drug. In this work, we have investigated the electronic properties and topological analysis of interaction between 5-FU and carbon nanocone and BN nanocone. The structural stability of isomer complexes of 5-FU with carbon nanocone and BN nanocone have been investigated for two position of interactions. We have found that the most stable complexes are forme...

In this paper we address various forms of identification problems for Boolean networks (BNs) and for Boolean control networks (BCNs). For the former, we assume to have a set of infinite or finite support output trajectories and we want to identify a BN compatible with those trajectories. Conditions for the identified BN to coincide (up to a relabeling) with the original BN are provided. For BCN...

this study aimsto investigate an aspect of marital interactions, distance. by applying aqualitative method and conducting 43 in-depth semi-structured interviews, including 22women and 21 men, women and men experiences of distance were investigated based on theirown narratives.the results of the study suggested different forms of distance in couples' relationships,which can be classified to...

stabilizations and atomic level quadrupole coupling constant (cq) properties have been investigated for graphene–like monolayers (g–monolayers) of boron nitride (bn), boron phosphide (bp), aluminum nitride (aln), and aluminum phosphide (alp) structures. to this aim, density functional theory (dft) calculations have been performed to optimize the model structures and also to evaluate the cq para...

the structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. for a collection of 23 selected bn isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. the changes of standard enthalpies for ionization reactions and electron affinityreac...

Rhombohedral dense forms of carbon, rh-C2 (or hexagonal h-C6), and boron nitride, rh-BN h-B3N3), are derived from rhombohedral 3R graphite based on original crystal chemistry scheme backed with full cell geometry optimization to minimal energy ground state computations within the quantum density functional theory. Considering throughout settings featuring extended lattices, calculation set elas...

density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...