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...

p { margin-bottom: 0.1in; direction: rtl; line-height: 120%; text-align: right; }a:link { color: rgb(0, 0, 255); } In this paper, the reported experimental data related to electrical transport properties in bulk ZnO, ZnMgO/ZnO and ZnMgO/ZnO/ZnMgO single and double heterostructures were analyzed quantitavely and the most important scattering parameters on controlling electron concentratio...

Free energies of solvation (ΔG) in water and n-octanol have been computed for common drug molecules by molecular dynamics simulations with an additive fixed-charge force field. The impact of the electrostatic interactions was investigated by computing the partial atomic charges with four methods that all fit the charges from the quantum mechanically determined electrostatic potential (ESP). Due...

the x-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar hansen-coppens formalism refinement through high resolution x-ray diffraction data at 100(1) k. the molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (qtaim) studies. the topological properties of the covalent bonds and of...

Comparisons of cosmological models to current data show that the presence of a nontrivial feature in the primordial power spectrum of fluctuations, around the scale k ∼ 0.05hMpc−1, is an open and exciting possibility, testable in a near future. This could set new constraints on inflationary models. In particular, current data favour a ΛCDM model with a steplike spectrum, and more power on small...

We calculate the lattice properties and electronic structure of graphite and LiC6 within the most widely used density-functional theory implementation, the local density approximation ~LDA!. Improvements to the LDA in the form of a generalized gradient approximation ~GGA! are explored. Structural parameters predicted by the LDA, as expected, underestimate experiment within a 1%–2% margin of acc...