vapor-liquid equilibrium in nh3-co2-h2o system at high pressures has been studied. the uniquac-nrf model for this system was extended by using the goppert 4 maurer reported datas. since the system contains molecules and ionic species the binary interaction parameters considered, where those are of molecule-molecule, molecule-ion and ion-ion types. these interaction parameters are taken as const...

Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...

Nitric oxide (NO) is a simple ubiquitous signaling molecule and plays important roles in almost every biological system. Recent evidences suggest that NO may act as an endocrine molecule. The aim of this review is considering available literature on endocrine roles of NO and/or its metabolites, i.e. nitrite and nitrate. Existing data suggest the idea that NO is a hormone that after production i...

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 ...

Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally electronically similar to chlorophyll adsorbed on the Ag(100) surface is investigated low-temperature scanning tunneling microscopy (STM) spectroscopy (STS), non-contact...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...