In this study we investigate the effect of atoms such as B, N, Ge and Sn on the optical and the electrical properties of capped (5, 0) zigzag carbon nanotube, using DFT calculation method. These elements were attached to the one end of the carbon nanotube. We considered four different structure designs as possible candidates for a p-n junction device. The electrical properties of these structur...

Large genome-sequencing projects have made urgent the development of accurate methods for annotation of DNA sequences. Existing methods combine ab inito pattern searches with knowledge gathered from comparison with sequence databases or from training sets of known genes. However, the accuracy of these methods is still far from satisfactory. In the present study, wavelet algorithms in combinatio...

in this paper, the hydrogen bonding (hb) effects on the nmr chemical shifts of selected atoms in serineand serine-nh2o complexes (from one to ten water molecules) have been investigated with quantummechanical calculations of the 15n and 13c tensors. interaction with water molecules causes importantchanges in geometry and electronic structure of serine.for the compound studied, the most importan...

topological indices are the numerical value associated with chemical constitution purporting for correlation ofchemical structure with various physical properties, chemical reactivity or biological activity. graph theory is adelightful playground for the exploration of proof techniques in discrete mathematics and its results haveapplications in many areas of sciences. one of the useful indices ...

Inversion symmetry in bilayer graphene allows for layered opposite Rashba spin-orbit coupling (LO-RSOC) -- the situation when RSOC has same magnitude but sign two coupled spatially separated layers. We show that LO-RSOC results loss of spin chirality momentum space, contrast to common uniform RSOC. This makes it difficult experimentally establish whether (on scale 10 meV) exists, because band s...

We introduce a database (HAB11) of electronic coupling matrix elements (H(ab)) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for th...