Bahareh Honarparvar

TL;DR: In this article, the electromagnetic nonbounded interactions of the NH2BHNBHNH2 molecule inside of the B18N18 ring have been investigated with hybrid density functional theory (B3LYP) using the EPR-III and EPR II basis sets for a physicochemical explanation of electromagnetic non-bounded interaction within these nanosystems.

TL;DR: The results reveal that after mono N-methylation of the peptide backbone, ΔGsolv becomes more negative (more water soluble) while polarizability and dipole moment are also increased, and natural atomic charges derived by natural bond orbital (NBO) analysis of N, C, and O atoms involved in amide functional group become more positive/(less negative) after N- methylation.

TL;DR: In this paper, a systematic approach was used for the green synthesis of zinc oxide nanoparticles (ZnO NPs) with an average size of 4-8nm using Carica papaya seed extract.

TL;DR: The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.