In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

The transfer of hydride, proton, or H atom between substrate and cofactor in enzymes has been extensively studied for many systems, both experimentally and computationally. A simple equation for the reaction rate, an analog of an equation obtained earlier for electron transfer rates, is obtained, but now containing an approximate analytic expression for the bond rupture-bond forming feature of ...

This research is aimed to undertake a comparative study on stability and thermal degradation kinetics of un-irradiated and high energy protons irradiated polyvinyl butyral (PVB) based on weight loss analysis and non-isothermal approaches. The weight loss by the un-irradiated PVB upon heating was found to be in two stages but due to high energy protons accelerated exposure following by chemical ...

Abstract. The energy of a molecular graph is a popular parameter that is defined as the sum of the absolute values of a graph’s eigenvalues. It is well known that the energy is related to the matching polynomial and thus also to the Hosoya index via a certain Coulson integral. Trees minimizing the energy under various additional conditions have been determined in the past, e.g., trees with a gi...

the our purpose of objective is evaluation and comparison the energy flow in wheat lands of cities in alborz province. we try to calculate the indexes of energy ratio, gross energy, specific energy, energy efficiency, energy intensity, total input and output energy. population of the study consisted of farmers of cities in alborz province in the year of 1391-92. it was a best way that we use po...