Charge Difference Calculation in Fe/Fe3O4 Interfaces from DFT Results

DFT Calculation for Adatom Adsorption on Graphene

Open interfaces and databases of a modular Internet charge calculation and accounting system

While Differentiated Services (DiffServ) offer a suitable technology support for Quality-of-Service (QoS) in multi-service networks, appropriate and technically feasible pricing schemes are lacking, mainly to provide an incentive for customers to choose efficiently among various service classes. This paper presents the basics of an implementation of recent developments in the area of charging d...

Calculation of Weights in Finite Difference Formulas∗

The classical techniques for determining weights in finite difference formulas were either computationally slow or very limited in their scope (e.g., specialized recursions for centered and staggered approximations, for Adams–Bashforth-, Adams–Moulton-, and BDF-formulas for ODEs, etc.). Two recent algorithms overcome these problems. For equispaced grids, such weights can be found very convenien...

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

BACKGROUND Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, wher...

DFT-GGA Calculation of C2H4 and C2H on Pd(110)

where EPd/et, EPd, and Eet are the total energies of the Pd(110)–c(2×2)-ethylene adsorption system, the bare Pd slab and the free ethylene molecule, respectively. The supercell for the calculation had dimensions of a = b = 4.780 Å, c = 19.319 Å, α = β = 90◦, and γ = 70.53◦, and consisted of seven layers of Pd atoms and a vacuum region with a thickFig. 1. Stable adsorption states of c(2×2)-C2H4 ...