A set of density functional theory (DFT) calculations were performed on 2-carboxamide-1,4- di-N-oxide quinoxaline (2CdNOQ) derivatives. The optimized structure of these compounds in three forms was obtained. Some electronic parameters including dipole moment (μ),ionization potential (I), electron af finity (A), LUMO energy (εLUMO), HOMO energy (εHOMO),electronegativity (χ), hardness (η), ele...

Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...

Fuchsine acid is one of the supramolecular dyes used in Masson’s trichrome stain and has enormous applications histology. It also Van Gieson’s method with picric to show red collagen fibers smooth muscle contrast collagen. In addition these, it several other important electronic fields photonic devices as an organic semiconductor. Therefore, utmost importance investigate predict complex molecul...

In this work, the Kovats retention indices of aliphatic ketones and aldehydes on four stationary phases at different temperatures are predicted. The data set consists of retention indices of 35 aldehydes and ketones on HP-1, HP-50, DB-210, and HP-Innowax stationary phase. The molecular descriptors that appear in this model are: path one connectivity index, fractional atomic charge weighted by p...

background: patients with bleeding disorders are frequently infected with hepatitis c virus (hcv). there are few reports on the effect of standard interferon in these patients and no published report on pegylated interferon. the aim of this study was to compare pegylated interferon alpha-2a and standard interferon alpha with ribavirin in patients with bleeding disorders and chronic hcv infectio...

An electronic circuit is presented for a new type of neural network, which gives a recognition rate of over 100 kHz. The network is used to classify handwritten numerals, presented as Fourier and wavelet descriptors, and has been shown to train far quicker than the popular backpropagation network while maintaining classification accuracy.

We show that unsupervised machine learning (ML) using principal-component (PC) analysis provides a straightforward pathway for developing accurate and interpretable electronic-structure descriptors of the chemical catalytic properties materials. demonstrate approach by finding chemisorption metal alloys surface oxygens on metals oxides. In both cases, PC yield ML models predict material's with ...

The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and...

We have studied hydrogen-passivated amorphous carbon nanostructures with semiempirical molecular orbital theory in order to provide an understanding of the factors that affect their electronic properties. Amorphous structures were first constructed using periodic calculations in a melt/quench protocol. Pure periodic amorphous carbon structures and their counterparts doped with nitrogen and/or o...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...