ELNES originates from electron transition from core orbital to conduction band, and the electron transition follows electron dipole transition. Thus, ELNES profile reflects the partial density of state of selected elements in the conduction band. By combining the aberration corrected STEM, electronic structure analysis with atomic resolution is possible. Thus, the EELS have been extensively obs...

Superconfigurations are an important component of many of the collisional-radiative atomic models that are used to predict the properties of atoms and ions in non-local thermodynamic equilibrium (non-LTE) plasmas. In this paper, we investigate the statistical properties of superconfigurations and derive expressions for their approximate average energies and energy variances based on one-electro...

P53 is one of the gene that has important role in human cell cycle and in the human cancers too.Models of codon substitution make it possible to separate mutational biases in the DNA fromselective constraints on the protein, and offer a great advantage over amino acid models forunderstanding the evolutionary process of proteins and protein-coding DNA sequences. In thiswork, we investigated abou...

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

The origin of the enantio- and regioselectivity of ring-opening reaction of oxabicyclic alkenes catalyzed by rhodium/Josiphos has been examined using M06-2X density functional theory(DFT). DFT calculations predict a 98% ee for the enantioselectivity and only the 1,2-trans product as one regio- and diastereomer, in excellent agreement with experimental results. The solvent tetrahydrofuran(THF) p...

Orbital steering is invoked to explain how the three-dimensional structure of a small self-cleaving RNA, the hammerhead ribozyme, both prevents and enhances RNA autocatalysis. Within the conserved catalytic core of the ribozyme, the position of the 2' oxygen atom of the G8 ribose is observed to be aligned almost perfectly with the phosphorus atom and the 5' oxygen atom of the adjacent A9 phosph...

in this research, the magnetite nanoparticles (fe304) were prepared by coprecipitation of fe- andginger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. ginger contains essential oils including gingerol and zingiberene. it also containspungent principles such as zingerone, and shogaol. in the paper six theoretical methods were used toc...

The electronic and atomic structures of amorphous transparent tin oxides have been investigated by a combination of X-ray spectroscopy and atomistic calculations. Crystalline SnO is a promising p-type transparent oxide semiconductor due to a complex lone-pair hybridization that affords both optical transparency despite a small electronic band gap and spherical s-orbital character at the valence...

Detailed X-ray magnetic circular dichroism measurements as a function of temperature are reported in ErCo2 at the Co L2,3 edges. The application of magneto-optical sum rules allows for the determination of the Co orbital and spin magnetic moments both in the ferrimagnetic and paramagnetic phases. In agreement with the predictions of Hund’s third rule, Co orbital and spin moments are parallel th...