در این کار پژوهشی، نمونه‌های هیدروکسی اپتایت آلاییده با ناخالصی‌های سریم، گادولونیم و ترکیبی از دو ناخالصی به روش هیدروترمال سنتز شدند. منظور بررسی فازهای بلوری تشکیل یافته هرکدام شده، کد MAUD که یک نرم‌افزار برای تجزیه تحلیل ساختار ماده استفاده پراش بر اساس ریتولد است، شد. پاسخ دزیمتری ترمولومینسانس نمونه‌ها مورد قرار گرفت یافته‌ها نشان داد نمونه‌ ترکیبی، سطح میانی است. مشخص شد افزودن سریم می‌...

In the accreting Earth and planetesimals, carbon was distributed between a core forming metallic melt, silicate hot, potentially dense atmosphere. Metal melt droplets segregating gravitationally from magma ocean equilibrated near its base. To understand distribution of carbon, partitioning two melts is experimentally investigated at 1.5–6.0 GPa, 1300–2000 °C oxygen fugacities ?0.9 to ?1.9 log u...

Quinolines are aromatic compounds consisting of benzene rings with a pyridine heterocyclic system. In this study, the structure and orbital interactions methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate (MDQC) molecule, which is quinoline derivative, were analyzed. calculation using B3LYP/6-311++g(d,p) level, three conformers found in minimum energy state according to O=C-O-C dihedral angle s...

Nb-containing polyoxometalates (POMs) of the Wells-Dawson class inhibit HIV-1 protease (HIV-1P) by a new mode based on kinetics, binding, and molecular modeling studies. Reaction of alpha(1)-K(9)Li[P(2)W(17)O(61)] or alpha(2)-K(10)[P(2)W(17)O(61)] with aqueous H(2)O(2) solutions of K(7)H[Nb(6)O(19)] followed by treatment with HCl and KCl and then crystallization affords the complexes alpha(1)-K...

Stroke is one of the most debilitating vascular diseases worldwide, which is keeping our healthcare costs as high as $38.6 billion each year. Systemic thrombolysis with intravenous tissue-type plasminogen activator and in situ clot retrieval remain the only reperfusion strategies approved by the Food and Drug Administration. However, after nearly 2 decades of tissue-type plasminogen activator u...

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

A metastable phase of NbN with superconducting T c =16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each sublattice (space group Pm3m) and a lattice constant of 4.442Å. Using full potential electronic structure methods, we contrast the electronic structure with th...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...