the quantitative structure–property relationship (qspr) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. sub-structural molecular fragments (smf) calculated from structure alone were used to represent molecular structures. a subset of the calculated fragments selected using stepwise regression (fo...

The microscopic molecular characteristic will impact on the mechanical property of hydrate. Thus, dynamics simulation is employed to investigate and methane hydrate/ water/ ice mixture system. brittle fracture occurred during tensile deformation Besides, maximum stress system lower than that intact hydrate strain studied smaller pure order parameters F3 F4 can be used for determining position c...

objectives: herbal medicine is known as a valid alternative treatment. salvia reuterana, which has been used in the iranian traditional medicine, is mostly distributed in the central highlands of iran. salvia reuterana is a medicinal herb with various therapeutic usages. the aim of the present review is to take account of pharmacological properties of salvia reuterana. materials and methods: th...

The quantitative structure–property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. Sub-structural molecular fragments (SMF) calculated from structure alone were used to represent molecular structures. A subset of the calculated fragments selected using stepwise regression (fo...

The fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. In this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So ,  a novel method for computing the new descriptors to construct a quantitative rela...