A simple, empirical, bond-based correction method improves the accuracy of several types of electronic structure calculations in predicting heats of formation. The optimal corrections for common types of bonds are determined by minimizing the deviations from experimental thermochemical data. The method is tested with the 223-species of the G3/99 test set of Curtiss et al. For the subset of 155 ...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

When visual sensor networks (VSNs) enter daily life in society, they not only bring great convenience but also cause people to worry about privacy. Traditional image encryption often displays the effect of snowflake encrypted images playing a part privacy protection, usability directly browsing taken by nodes VSNs is sacrificed. Recently, thumbnail-preserving (TPE) has been proposed balance and...

—Recently the developments of Ubiquitous Computing and Augmented Reality technologies have made many changes on the existing applications. However, the contents used in the applications have been not revised conceptually. Thus, an expansive representation of the contents is required to adapt resources to new computing environments, and to reflect new emerging features such as realism, mobility ...

The increasing computing demands of autonomous driving applications have driven the adoption multicore processors in real-time systems, which turn renders energy optimizations critical for reducing battery capacity and vehicle weight. A typical optimization method targeting traditional systems finds a speed under static deadline, resulting conservative savings that are unable to exploit dynamic...

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...

Now a day study on boron nitrid nanotubes are in considerable attetion due to their unique properties in different field of science. In this letter, after final optimization, thermodynamic properties analysis, stabilities, electronic structure and nuclear magnetic resonance parameters including σ isotropic and σ anisotropic tensors and asymmetric parameters of 15N and 11B nuclei are calculated....