BCN compounds have been researched theoretically and experimentally widely. In this paper, we introduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employed extensively to study these ternary nanostructures. We discuss the utilization of chemical shift information as well as ab INITIO calculations of nuclear shielding for H20B4C9N4 structure determination. We calculated B NMR and N NMR spectra with computational aspects of the NMR spectra using the gauge-invariant atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) methods at different DFT computational methods (B1LYP and LSDA), with a 6-31 G basis set at the GAUSSIAN 98 program package which are discussed. The purpose of this study is to carry out a more detailed analysis of the H20B4C9N4 as a new nanosemiconductor system.

This research aimed to focus on polyphenylene (C6H4)n-based molecular electronic wires that have a current density ten times that of carbon nanotubes. The transport properties in polyphenylene molecular devices were simulated with two different metal electrodes using ab- INITIO code based on the density functional theory (DFT) as well as the non-equilibrium Green's function (NEGF).  First, the structure of polyphenylene (C6H4)n, nitrobenzene C6H5NO2, and aniline C6H5NH2 molecules was created and relaxed using SIESTA code. Then, the circuits were simulated and relaxed by two different types of electrodes of gold and silver using sulfur clamps. The passing flow through each circuit was calculated in the voltage range of -2V to +2V in spin and non-spin mode using TranSIESTA code to investigate the transfer properties. The results indicated that the use of gold electrode increased the current passing through the circuit. Examination of the upper and lower spins showed that there was no significant difference in the conduction of electrons with up and down spins.

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab INITIO calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex and comparing the structure of the complex under in and out of in vivo conditions. Discovery dipole moment, frequency and intensity of vibration of the vinblastine-tubulin complex in different dielectric constants, finding free energy, enthalpy and entropy in different media that have been prepared in this paper could be useful in understanding the structural and thermodynamic properties of the complex. Results show the structure is more stable in water than the other media. The dipole moment of the structure at dielectric constant of 24.55 is larger than that in the other media. The intensity of vibration of the structure decreases by decreasing dielectric constant. Enthalpy and entropy energies have direct relationship with temperature. In vivo condition changes the structure and increases the affinity of vinblastine to tubulin. To confirm the reliability of the obtained data, the parameters were calculated by two methods, Hartree-Fock (HF) and Becke, three-parameter, Lee-Yang-Parr (B3LYP). The results indicated that the acquired data from these two methods are in good agreement.

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive.Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the next generation of such nano sensors.The Keto-Enol tautomerization is one of the most common investigated subjects of isomerism in this regards, sensors are devices that are able to detect and change the physical properties of such reactions to measurable electrical signal. Some chemicals with the properties to do Keto-Enol tautomerization are substituted to CNTs and the physico chemical properties are simulated. Hyperchem is used as main software to design the CNT Sensor and the main physical properties are calculated after monte carlo SIMULATION. The systems have been optimized at first by UFF method. In all situation the energy minimization have been done by MM+ and the fully optimized systems have transferred to Guassian98, after final optimization with 6-31G, HF method. The stability, electrical changes and physico chemical properties were calculated and compared to find in which situation Caffeic Acid and SWNT have the most stability state.

Electric field gradients (EFG’s) at the in sites and spin magnetic moments at the Ce sites were calculated for the case of solid CeIn3. The calculations were performed by increasing pressure gradually from -5 to +22 GPa within the density functional theory (DFT) using the augmented plane waves plus local orbital (APW+1o) method employing the well-known PBE-GGA+U and WC-GGA+U schemes. The results almost show a linear reduction of spin magnetic moments of Ce by gradually increasing the pressure from -5 GPa to 22 GPa. However, from our results one can see that the calculated electric field gradients at the In site are growing up by increasing the pressure. We have compared the EFG’s at zero pressure with experimental and theoretical results of the others. The comparison shows that at ambient pressure our EFG’s are more consistent with experiment than the results of the other groups. Our result shows that the calculated spin magnetic moments are suppressed in the vicinity of some quantum critical point.