In an effort to design deep-blue light emitting materials for use in OLEDs, the optical and electronic properties of a series tetraarylbenzobis[1,2- d :4,5- ′]oxazole (BBO) cruciforms were evaluated using density functional theory (DFT) time-dependent DFT (TD-DFT).

inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...

a new mixed  halo chromate  nanoparticle compound was synthesised and characterized. triphenylphosphonium trifluoroiodochromate (iii)[p(c6h5)3h]+[crf3i]- nanoparticle was synthesized by using triphenylphosphonium  iodide reaction with crf3, in the presence of  3-mercaptopropionic acid. this method is a simple and direct method. the product was characterized by spectroscopic and analytical metho...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this The...

Inhibition performances of imidazoline derivatives with different alkyl chain length for carbon steel in H2S acid solutions has been studied by polarization curves, AC impedance measurements, current transient, Atomic Force Microscopy (AFM) and Density Functional Theory (DFT) techniques. Results showed that the inhibition occurs through adsorption of the inhibitors molecules ...

That particles are of less than 100nm in diameter called nano particles (NPS) and there are in the world naturally like volcanic activity. In the present investigation a new mixed halomercurate nano particle compound was synthesised and characterized. Triphenylphosphonium trichloromercorate (II) [P(C6H5)3H]+[HgCl3]- nanoparticle was synthesi -zed by using triphenylphosphonium chloride reaction ...

Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au6 and Au8 clusters. All methods predict that the lowest energy isomer of Au6 is planar. For Au8, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CC...

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

The modern computer simulations of potential green solvents of the future, involving the room temperature ionic liquids, heavily rely on density functional theory (DFT). In order to verify the appropriateness of the common DFT methods, we have investigated the effect of the self-interaction error (SIE) on the results of DFT calculations for 24 ionic pairs and 48 ionic associates. The magnitude ...