We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force elds (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulomb and van der Waals) interactions at long distances. This approach is referred to as the generalized extended empirical bond-order dependent (GEEBOD) FF. In this paper we use...

As an important enzyme in Phase I drug metabolism, the flavin-containing monooxygenase (FMO) also metabolizes some xenobiotics with soft nucleophiles. The site of metabolism (SOM) on a molecule is the site where the metabolic reaction is exerted by an enzyme. Accurate prediction of SOMs on drug molecules will assist the search for drug leads during the optimization process. Here, some quantum m...

A theoretical study for three derivatives of pyrazine namely 2-methylpyrazine (MP), 2aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), which are recently used as corrosion inhibitors for steel in 1.0 M H2SO4 medium, was undertaken by Density Functional Theory (DFT) at the B3LYP level. Their properties are most relevant to their potential action as corrosion inhibitor and have been calculate...

9 Figure 1 The locations of the 1995 Kobe earthquake and the four other large intraplate earthquakes (Nobi, Tango, Tottori, and Fukui) in Japan since 1890. The mechanisms for the Tango, Tottori and Fukui earthquakes are also shown. The base map showing the Quaternary faults in the region is taken from Huzita (1980) and modified. M.T. is the Median Tectonic Line. Daishinsai (A major earthquake d...

K Kinjo, H Sato, H Sato, I Shiotani, T Kurotobi, Y Ohnishi, E Hishida, D Nakatani, H Mizuno, Y Yamada, S Fukui, M Fukunami, S Nanto, Y Matsu-ura, H Takeda, M Hori, on behalf of the Osaka Acute Coronary Insufficiency Study (OACIS) Group* . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ...

Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor re...