In this theoretical study, we presents for the first time, to best of our knowledge, structural, electronic and elastic properties perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on basis density functional theory (DFT) integrated in Wien2k code . The generalized gradient approximation (GGA-PBE...

Silicon is one of the most famous elements in semiconductor technology, which used solar cells, IC, diodes, transistors etc. has different crystals and amorphous structures, while electronic structures crystalline are calculated, with experimental computational methods. These crystallines made from same element but have properties. As Fd3m Fm3m similar Si crystal structure, In this work, we cal...

Photoionization mass spectrometry (PIMS) has been used to study the dissociative ionization of three anthropogenic atmospheric aerosol precursors (o-xylene, 2-methylstyrene, indene) and five of their main atmospheric degradation products (o-tolualdehyde, 2-methylphenol, o-toluic acid, phthalic acid, and phthaldialdehyde). Ionization and fragment appearance energies have been experimentally dete...

Experimental detection and validation of miRNAs is a tedious, time-consuming, and expensive process. Computational methods for miRNA gene detection are being developed so that the number of candidates that need experimental validation can be reduced to a manageable amount. Computational methods involve homology-based and ab inito algorithms. Both approaches are dependent on positive and negativ...

We review recently developed methods to efficiently utilize the Cholesky decomposition technique in electronic structure calculations. The review starts with a brief introduction to the basics of the Cholesky decomposition technique. Subsequently, examples of applications of the technique to ab inito procedures are presented. The technique is demonstrated to be a special type of a resolution-of...

We perform ab initio calculations for nuclei around 16O, 40Ca, and 56Ni using realistic nucleon-nucleon forces. In particular, 56Ni is computed as the heaviest nucleus in this kind of ab initio calculation. Ground-state and single-particle energies including three-body-cluster effects are obtained within the framework of the unitary-model-operator approach. It is shown that the CD-Bonn nucleon-...