Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that αconfiguration of pyranoside form is thermodynamically the most stable, while the solution should contain much more β...

Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) under pressure value 4.53 kbar, using Density Functional Theory (DFT). The electronic band density states (DOS) calculations reveal that crystal is in a metallic structure. Focusing on has shown this compound ductile mechanically stable material both kbar. In addition, phonon d...

In silicon processing technology one of the most important current objectives is to achieve a controlled impurity doping in the crystal. Point defects and defect complexes present in the crystal influence in an important way the electrical activity and the diffusion properties of the dopants. In this thesis, defect complexes in silicon are studied by using quantum-mechanical electronic-structur...

Intermediation in markets is a phenomenon that has been studied by many researchers from a variety of different theoretical angles. With the introduction and diffusion of the Internet in everyday life, broad predictions were made that called for disintermediation enabled by direct Internet linkages between suppliers and buyers and lower transaction costs. The often-cited paper by Sarkar, Butler...

improvement in braking performance and vehicle stability can be achieved through the use of braking systems whose brake force distribution is variable. electronic braking force distribution has an important and serious role in the vehicle stopping distance and stability. in this paper a new approach will be presented to achieve the braking force distribution strategy for articulated vehicles. f...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

Density functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative understanding of materials properties from the fundamental laws of quantum mechanics. Traditional electronic structure methods attempt to find approximate solutions to the Schrödinger equation of N interacting electrons moving in an external,...