Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...

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...

We report the study of small lithium clusters Lin(0/+1/)(-)(1) (n = 5-7), performed via the novel Gradient Embedded Genetic Algorithm (GEGA) technique and molecular orbital analysis. GEGA was developed for searching of the lowest-energy structures of clusters. Results of our search, obtained using this program, have been compared with the previous ab initio calculations, and the efficiency of t...

As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...

first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained fr...

This paper proposes the Face Multimedia Object (FMO), and iFACE as a framework for implementing the face object within multimedia systems. FMO encapsulates all the functionality and data required for face animation. iFACE implements FMO and provides necessary interfaces for a variety of applications in order to access FMO services.

The molecule-like structure of C isotopes (A = 12, 14, 16) is investigated using a microscopic α+α+α+n+n+·· model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both π-orbit and σ-orbit are introduced around three α-clusters. The combination of the valence neutrons in the πand the σ-orbit is promising to stabilize the linear-chain state against the breathing a...

Several recent studies have shown that OOHhas no greater reactivity than oHin the gas phase. This is in striking contrast to the solution phase observation that OOHhas an enhanced nucleophilicity over oH(the "alpha-effect") . The gas-phase results were thought to put into jeopardy the FMO orbital-splitting explanation of the alpha-effect, since, it was reasoned, such an effect should be indepen...

A recently introduced empirical nucleophilicity index for a series of nand p-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. The model is validated against kinetic data of alkenes, phosphanes, phosphites and amines interacting with the corresponding electrophilic partner. The predictive character of t...