Computational Studies Of Enzymatic Reactions And Inorganic Compounds
نویسندگان
چکیده
.................................................................................................................................. 106 Autobiographical Statement .................................................................................................... 108
منابع مشابه
Nanoparticles of Cyclodextrins & Their Applications in Food Technology
Cyclodextrins (CDs) are a family of cyclic oligosaccharides which are composed of α (1,4) -linked glucopyranose subunits. Thebest-characterized forms are α, β and γ CD which are consisted of six, seven and eight D-glucose units, respectively. Cyclodextrins are produced from starch by enzymatic degradation. These macrocyclic carbohydrates with polar internal cavities can form complexes with and ...
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In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...
متن کاملComputational investigation of the influence of carbon nanostructures on the properties of energetic TATB substance by DFT method
In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...
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Cyclodextrins (CDs) are a family of cyclic oligosaccharides which are composed of α (1,4) -linked glucopyranose subunits. Thebest-characterized forms are α, β and γ CD which are consisted of six, seven and eight D-glucose units, respectively. Cyclodextrins are produced from starch by enzymatic degradation. These macrocyclic carbohydrates with polar internal cavities can form complexes with and ...
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The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...
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