Zinc oxide (ZnO) and zinc sulphide (ZnS) nanostructures have emerged in recent years as promising candidates in the development of nanoscale electronic and photonic devices. Theoretical studies on the properties of nanosized wurtzite ZnO and ZnS are rather scarce and their electronic and optical properties are largely unknown to date. As a part of a more general theoretical effort aimed at the ...

Practical applications of guest-host liquid crystal systems are critically dependent on the alignment of the guest species within the liquid crystal host. UV/Vis absorption spectroscopy shows that the 1,5-dihydroxy-2,6-bis-(4-propylphenyl)-9,10-anthraquinone dye aligns within the E7 nematic host, giving an experimental dichroic ratio of 9.40 and dye order parameter of 0.74. This alignment was m...

Density functional theory (DFT) based modeling of electronic excited states is importance for investigation the photophysical/photochemical properties and spectroscopic characterization large systems. The widely used linear response time-dependent DFT (TDDFT) approach however not effective at many types states, including (but limited to) charge-transfer doubly core-level excitations. In this pe...

We focus on studying the opacity of iron, chromium, and nickel plasmas at conditions relevant to experiments carried out Sandia National Laboratories [J. E. Bailey et al., Nature 517, 56 (2015)]. calculate photo-absorption cross-sections subsequent for using linear response time-dependent density functional theory (TD-DFT). Our results indicate that physics channel mixing accounted in TD-DFT le...

in this paper, a production inventory model is developed for the business enterprise which consists of three wings. the first wing is for manufacturing new items, the second wing is for collecting the returned items, while third wing is for remanufacturing the returned item. in this model we consider the fact that the storage item is deteriorated during storage periods and salvage value is inco...

cervical cancer is the third most common cancer among women in malaysia. the objective of this study was to estimate the effect of explanatory variables on survival time of cervical cancer patients receiving treatment at a hospital in malaysia.in this retrospective record review study, cervical cancer data obtained from hospital universitisains malaysia (husm) was analysed. the data comprises o...

We report a density functional theory (DFT) and time-dependent DFT (TDDFT) investigation of the thiolated silver nanoclusters [Ag44(SR)30] 4−, Ag14(SR)12(PR′3)8, Ag31(SG)19, Ag32(SG)19, and Ag15(SG)11, which were synthesized and for which one-photon absorption (OPA) characterization is available. Our computational investigation based on careful examination of the exchange-correlation functional...

Within periodic boundary conditions, the traditional quantum mechanical position operator is ill-defined, necessitating use of alternative methods, most commonly Berry phase formulation in modern theory polarization. Since any information about local properties lost this change framework, can only determine total electric polarization a system. Previous approaches toward recovering dipole momen...

We have designed and synthesized two new diketopyrrolopyrrole (DPP) based organic sensitizers (DPPCA and DPPCN) with the dithiafulvalene (DTF) unit as donor and cyanoacrylic acid/malononitrile as acceptor moieties. These dyes showed excellent efficiency of photocatalytic hydrogen production over a Pt-TiO2 composite via solar-induced water splitting. The sensitizers showed broad absorptions over...