Mashups are defined to be lightweight Web applications aggregating data from different Web services, built using ad-hoc composition and being not concerned with long term stability and robustness. In this paper we present a pattern based approach, called Mashup Processing Network (MPN). The idea is based on Event Processing Network and is supposed to facilitate the creation, modeling and the ve...

Molecular geometry, electronic spectra, infrared and NMR spectra of [Ru(OAc)(2mqn)2NO] (H2mqn = 2methyl-8-quinolinol) isomers were studied with density functional theory (DFT) at B3LYP level with 6311++G(d,p) and Aug-cc-pVDZ-PP as basis set. a r t i c l e i n f o

Using density functional theory (B3LYP functional) we systematically studied Pt/Ni alloy clusters (6 44 atoms) and found that the Pt/Ni(1 1 1) alloy surface prefers the bulk structure (Pt3Ni crystal), without showing surface segregation. This leads to an ordered surface with each Ni surrounded by 6 Pt atoms. We then examined the oxygen chemisorption at all surface sites and found strongest bind...

The hybrid density functional theory is applied to calculate the electron paramagnetic resonance parameters, i.e, the gand A-tensors of some planar Cobalt(II) complexes with a C2v symmetry. Calculations were done for four systems: Co(acacen), Co(tacacen), Co(seacacen) and Co(sacsac)2. The following hybrid functionals were employed: B3LYP, B3PW91, mPW1PW91 and PBE0. The expected large deviation ...

The magnetic coupling constants of KCuF3, Sr2CuO2Cl2, La2CuO4, La2NiO4, K2NiF4, KNiF3, NiF2, KMnF3, and MnF2 are calculated with a hybrid density functional, in which 35% of the nonlocal Hartree-Fock exchange is mixed in the general gradient approximation to the density functional theory. The theoretical magnetic coupling constants for these materials with different structures, spins, and magne...

For the first time, a complete implementation of coupled perturbed density functional theory ~CPDFT! for the calculation of NMR spin–spin coupling constants ~SSCCs! with pure and hybrid DFT is presented. By applying this method to several hydrides, hydrocarbons, and molecules with multiple bonds, the performance of DFT for the calculation of SSCCs is analyzed in dependence of the XC functional ...

The present study deals with the solvent effect on the electronic spectra of 2,4-dihydroxy-5fluoropyrimidine i.e, the effect of polar solvents are ethanol, methanol, and water has been studied on the electronic transitions of the title molecule both experimentally and theoretically. The homo lumo analysis has been studied. Theoretical calculations are made with the help of Gaussian 03 by using ...

In order to investigate the selective catalytic reduction of NOx by hydrocarbons, Ag/Al2O3 models were constructed by means of density functional theory (DFT) and experimental results. The geometrical structures and vibrational frequencies obtained at B3LYP levels of DFT were compared with the corresponding experimental results. EXAFS results suggest silver ion species were predominant on the A...

Density functional theory (DFT) calculations were performed to investigate adsorptions of vitamin C (Vit) on the surface a fullerene structure (Ful) in gaseous and water–solvated systems. Two models of Vit including OVit and MVit were created based on the original structure of Vit for OVit and methylation of all hydroxyl groups for MVit. All singular and hybrid structures were optimized and the...