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 of the mol...

The present paper investigates a detailed study on the optical properties of PVA/Ag nanocomposite films. In this interest , PVA/Ag nanocomposites with different ways of study ,the first prepared film by reduction 0.2M of Ag+ ions in 2 gm of PVA and study the transmission , absorption coefficient, refractive index, extinction coefficient, reflection, real & imaginary part of the dielectric const...

a Nearly Tridiagonal Matrix Magdy Tawfik Hanna1 ABSTRACT A fully-fledged definition for the fractional discrete Fourier transform of type IV (FDFT-IV) is presented and shown to outperform the simple definition of the FDFT-IV which is proved to be just a linear combination of the signal, its DFT-IV and their flipped versions. This definition heavily depends on the availability of orthonormal eig...

We prepared a series of meso-thienyl boron-dipyrromethene (Bodipy) derivatives to investigate the spin–orbit charge transfer intersystem crossing (SOCT-ISC). The photophysical properties compounds were studied by steady-state and femtosecond/nanosecond transient absorption spectroscopy, as well density functional theory (DFT) computations. Different from meso-phenyl Bodipy analogues, are weakly...

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...

Optical-computing technology offers new challenges to algorithm designers since it can perform an n-point discrete Fourier transform (DFT) computation in only unit time. Note that the DFT is a nontrivial computation in the parallel random-access machine model, a model of computing commonly used by parallel-algorithm designers. We develop two new models, the DFT-VLSIO (very-large-scale integrate...

Abstract Simple reaction procedure, boiling of an equimolar mixture [Re(Cl)(CO) 3 (dppv)] (dppv— cis -1,2-bis(diphenylphosphino)-ethene), 2-(2-pyridyl)benzimidazole (pbi), and TlClO 4 in o -dichlorobenzene solution, leads to two, chromatographically separable, isomers [Re(CO) 2 (dppv)(pbi)] complex. The obtained species, the yellow-emissive [ OC -6–54] orange-emissive -6–53] isomers, have been ...

DFT periodic, ONIOM, and cluster studies with all-electron basis sets are applied to Cu(I) exchanged zeolites and silicoalumino-phosphate analogs with faujasite and chabazite topology. The reactivity of the cations at different cation positions is probed by NO adsorption. In the ONIOM approach, the cation center and the nearest framework environment are described by DFT, whereas a larger part o...

Accurate quantum chemical computations based on density functional theory (DFT) were performed on the series of 2-(4-(naphthalen-2-yl)-1,2,3-thiadiazol-5-ylthio)-N-acetamide (TTA) derivatives. The local reactivity of the acetamide derivatives as anti-HIV drugs were studied in terms of Fukui functions in the framework of DFT. The results based on the basis set superposition error (BSSE) correcti...