The photonic density of states (PDOS), like its electronic counterpart, is one of the key physical quantities governing a variety of phenomena and hence PDOS manipulation is the route to new photonic devices. The PDOS is conventionally altered by exploiting the resonance within a device such as a microcavity or a bandgap structure like a photonic crystal. Here we show that nanostructured metama...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

Drugs targeting the epidermal growth factor receptor (EGFR), such as panitumumab and cetuximab, are standard of care for metastatic colorectal cancer (mCRC) patients with RAS/BRAF-wildtype tumors. Nevertheless, a fraction these does not respond to them. There is clinical need an effective biomarker further select EGFR inhibition. A promising predictive in vitro response testing using patient-de...

The concept of pseudodifferential operators (PDO) is introduced as a generalization of the usual concepts of differential and integral operators. Based on the PDO concept in Euclidean spaces the concept of a PDO on a manifold is developed. It is demonstrated that for PDOs on a manifold the main part of the operator coincides with the usual planar approximation of the operator. The so-called Mei...

Soft x-ray emission spectroscopy XES and x-ray absorption spectroscopy XAS are employed to investigate the occupied and unoccupied electronic structures in rocksalt-phase single-crystal CdO. Resonant XES at the OK edge reveals a clear Cd 4d–O 2p hybridized peak and momentum-dependent coherent contributions to the resonant emission spectra. Good agreement is obtained between the above-threshold ...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Singly occupied molecular orbital?highest orbital (SOMO?HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO lower energy than doubly orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as switch bond dissociation and generation of high-spin species on one-electron oxidation. In addition, pronounced photostability these has been reported rece...

We report a first-principles study of electrical transport in a single molecular conductor consisting of a buthane-dithiol sandwiched between two Au (100) electrodes. We show that the current was increased by increasing of the external voltage biases. The projected density of states (PDOS) and transmission coefficients (T(E)) under various external voltage biases are analyzed, and it suggests t...

Adsorption mineralization of gold is an important mechanism under epigenetic and low temperature conditions. In this paper, a plane-wave pseudopotential method based on density functional theory (DFT) used to explore the adsorption surface pyrite. Among three surfaces pyrite, energies (100), (111), (210) are 1.0508, 1.5337, 1.8255 J∙m2, respectively, (100) most stable in thermodynamic state. Th...