Crystal chemistry and electronic structures of thiooxo metallates

Extracting Crystal Chemistry from Amorphous Carbon Structures

Carbon allotropes have been explored intensively by ab initio crystal structure prediction, but such methods are limited by the large computational cost of the underlying density functional theory (DFT). Here we show that a novel class of machine-learning-based interatomic potentials can be used for random structure searching and readily predicts several hitherto unknown carbon allotropes. Rema...

Quantum chemistry studies on structures and electronic properties of the Tolazoline drug on nano structure of fullerene

Tolazoline is a non-selective competitive α-adrenergic receptor antagonist. It is a vasodilator that is used to treat spasms of peripheral blood vessels (as in acrocyanosis).Tolazoline is indicated in the treatment of persistent pulmonary hypertension in the newborn (persistent fetal circulation) when systemic arterial oxygenation cannot be maintained by supplemental oxygen and mechanical venti...

Temperature Tunability of Dielectric/ Liquid Crystal / Dielectric Photonic Crystal Structures

Recently, photonic crystals doped with liquid crystal (LC) material havegained much research interest. In this article new ternary one-dimensional photoniccrystal introduced and studied. The liquid crystal layer of 5CB and 5PCH is sandwichedby two dielectric layers. For the first time, we use four structures SiO2/UCF35/CaF2,SiO2/5CB/CaF2, NFK51/UCF35/NPSK53 and NFK51/5CB/NPSK53. The effect ofte...

Crystal , electronic , and magnetic structures of M 2

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...