Efficient hole transport materials based on naphthyridine core designed for application in perovskite solar photovoltaics.

Naphthyridine-based compounds with a donor-acceptor-donor (D-A-D) skeleton were considered as hole transport materials (HTMs) for perovskite solar cells (PSCs). The optical characteristics, stability, solubility, Hirshfeld surface analysis, crystal structure, and hole transport properties of the HTMs were studied systematically. The HOMO energies of all HTMs were higher than valence band of CHNHPbI (MAPbI) perovskite signifying naphthyridine-based HTMs had appropriate energy alignments for usage in PSCs.

Revealing the role of different nitrogen functionalities in the drug delivery performance of graphene quantum dots: a combined density functional theory and molecular dynamics approach.

The amount and type of nitrogen (N) functionalities in graphene quantum dots can be controlled by tuning the synthesis conditions, which gives rise to their diverse applications. Nitrogen-doped graphene quantum dots (N-GQDs) are highly biocompatible and their properties can be easily tuned. In this work, the role of different N-functionalities in the drug delivery performance of N-GQDs was investigated via molecular dynamics (MD) simulations and density functional theory (DFT) calculations.

Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations.

Density functional theory (DFT) calculations and molecular dynamic (MD) simulations were accomplished to comprehend the nature of the interactions between 5-fluorouracil (FU)/6-mercaptopurine (MP)/6-thioguanine (TG) anticancer drugs and hexagonal boron nitride (BN) nanosheet as a drug delivery system. It is found from the calculations that the adsorption process of drug molecules on the BN nanosheet is exothermic and occurs spontaneously. The polarity for the drug loaded complexes, offers the possibility of improving the condition of solubility, which is favorable for drug delivery in biological media.

π-Hydrogen bonding and aromaticity: a systematic interplay study.

Quantum DFT calculations, corrected for long-range interactions, have been carried out on complex models formed between HF as a proton donor and 2-methylene-2H-indene derivatives as proton acceptors. Using various exocyclic X substitutions, mutual effects of the aromaticity and the strength of the resulting π-hydrogen bond (after its evaluation by AIM methodology) have been investigated. The results show that the aromaticity of 6-membered rings and the hydrogen bond strength increase upon increasing the electron-donating character of the X-substituents.

Ultrasonic-assisted synthesis of ZrO2 nanoparticles and their application to improve the chemical stability of Nafion membrane in proton exchange membrane (PEM) fuel cells.

Zirconium dioxide (ZrO2) nanoparticles were fabricated successfully via ultrasonic-assisted method using ZrO(NO3)2·H2O, ethylenediamine and hydrazine as precursors in aqueous solution. Morphology, structure and composition of the obtained products were characterized by means of X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), dynamic light scattering (DLS), Fourier transform infrared spectroscopy (FT-IR) and diffuse reflectance spectroscopy (DRS). Then, the synthesized nanoparticles were used to prepare Nafion/ZrO2 nanocomposite membranes.