A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He) is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC) approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB) method. Comparison is made am...

The relationship between structure and inhibition activity on carbonic anhydrase I of a set of forty substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazoline-disulfonamides has been investigated by using the Molecular Descriptors Family method. The molecular descriptors family has been generated starting with the information obtained from the compounds structure and the descriptors were calculated....

Phototoxicity is of increasing concern since modern lifestyle is often associated with exposure to sunlight. Therefore characterizing the phototoxic potential of a compound early in its development is of utmost interest, especially for compounds likely to undergo sunlight exposure in skin. Traditioanly the phototoxic effect is modeled by using the E HOMO -E LUMO gap (energy difference between t...

We examined the published data for the binding affinity of typical ligands to the α-subtype of the human estrogen receptor with use of an approximate molecular orbital method applicable to interacting molecular clusters. An ab initio procedure for “molecular fragments” proposed recently to deal with such macromolecules as proteins was applied to the molecular orbital calculations. The receptor ...

We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward “peta-scale computing.” After reviewing our results obtained through the grid-enabled version of the fragment molecular orbital method (FMO) on the grid testbed by the Japanese Grid Project, National Research Grid Initiative (NAREGI), we show that FMO is one of the best c...

Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...

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...