A considerable potential advantage of manufacturing electric and thermoelectric devices using endohedral metallofullerenes (EMFs) is their ability to accommodate metallic moieties inside cavities. Published experimental theoretical works have explained the usefulness this resilience feature for improving electrical conductance thermopower. Through thorough investigations three EMF complexes emp...

We study three-dimensional finite transient deformations of transparent poly-methyl-methacrylate (PMMA)/adhesive/polycarbonate (PC) laminates impacted at low speed by a hemispherical nosed rigid cylinder using the commercial finite element (FE) software LS-DYNA. The two glassy polymers PMMA and PC are modeled as thermo-elasto-visco-plastic materials by using the constitutive relation proposed b...

The interplay between electrostatic and van der Waals (vdW) interactions in porphyrin-C60 dyads is still under debate despite its importance in influencing the structural characteristics of such complexes considered for various applications in molecular photovoltaics. In this article, we sample the conformational space of a porphyrin-C60 dyad using Car-Parrinello molecular dynamics simulations ...

For the reaction M(+)(C(2)H(4))(n-1) + C(2)H(4) --> M(+)(C(2)H(4))(n), where M = Ag, Au, the binding energies are predicted at the second order perturbation (MP2) and coupled cluster (CCSD(T)) levels of theory. As the basis set is systematically improved, the predicted M = Ag binding energies steadily improve, as compared to the experimental values. In fact, the complete basis set limit (CBS) p...

We present a comparative study of the AIM, CHELPG, GAPT, MK, Mulliken, NPA, and RESP charge distributions associated with a positively charged soliton on increasingly large trans-polyacetylene chains, at HF, MP2, and DFT levels of theory. The charge storage in the soliton-bearing systems is explored in detail, including charge magnitude, charge separation, charge alternation, and chain length e...

A systematic study on electronic and optical properties of wurtzite zinc oxide (ZnO) with different Ladoping concentrations has been performed. The calculations are based on the first principles planewave pseudopotential method with the density functional theory (DFT) and the generalized gradient approximation (GGA). According to the results, the band gap of ZnO is broadened due to the increase...

In the present work, structural and hitherto unexplored thermal mechanical properties of NaInS2-xSex (x = 0, 0.5, 1.0, 1.5 2.0) compounds have been studied using density functional theory. Besides, elastic anisotropy indices hardnesses investigated as Se content is varied. The stability all under study has confirmed. ratio shear to bulk modulus (G/B) low suggesting that 0.5 1.5) exhibit damage ...

Heterojunction GaN/MoSe2 has recently piqued the interest of researchers due to its exceptional electronic and optical properties. Despite this, higher rate photogenerated carrier recombination limits their technical application. Implementing a promising approach formation 2D heterostructure with vacancies may improve photocatalytic activity. By first-principles, stability, structure, propertie...

Diffuse neonatal hemangiomatosis (DNH) was fi rst described by Lister in 1938.1 Typically it appears during the fi rst 2 months of life. Lesions occur with greater frequency in premature children and females (4:1 ratio with respect to males).2,3 These lesions develop during the fi rst trimester of pregnancy between 6 and 10 weeks of gestation. Masses of rapidly dividing endothelial cells with o...