In this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. The calculationprocedure is based on the use of molecular mechanics (MM) methods. These methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “HydrogenBridg...

The receiver operating characteristic (ROC) curve is one of the most commonly used methods to compare the diagnostic performances of two or more laboratory or diagnostic tests. In this thesis, we propose semi-empirical likelihood based confidence intervals for ROC curves of two populations, where one population is parametric while the other one is non-parametric and both populations have missin...

The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...

Potential applications of ILs require the knowledge of the physicochemical properties of ionic liquid (IL) mixtures. In this work, a series of semi-empirical models were developed to predict the density, surface tension, heat capacity and thermal conductivity of IL mixtures. Each semi-empirical model only contains one new characteristic parameter, which can be determined using one experimental ...

In this paper, a semi-empirical model of air waves induced by falling rock is described. The model is composed of a uniform motion phase (velocity close to 0 m·s-1) and an acceleration movement phase. The uniform motion phase was determined based on experimentally and the acceleration movement phase was derived by theoretical analysis. A series of experiments were performed to verify the semi-e...