The electronic structure and partial charge of doxorubicin (DOX) in three different molecular environments-isolated, solvated, and intercalated in a DNA complex-are studied by first-principles density functional methods. It is shown that the addition of solvating water molecules to DOX, together with the proximity to and interaction with DNA, has a significant impact on the electronic structure...

dft calculations were applied to evaluate the electronic and magnetic properties of zigzag bc2nnanotubes based on the 13c, 15n, and 11b nmr parameters and natural charge analysis. weconsidered three types of zigzag nanotubes, zz-1, zz-2, and zz-3 (n, 0) with n = 8, 12, and 14. theobtained results indicated the divisions of the electrostatic environments around c nuclei into a fewlayers, consist...

this study has been investigated, the effects of three different polar polyacrylamides (anionic, cationic, and nonionic) on asphaltene deposition in porous media. all experiments were carried out in various dead oil flow rates (0.2, 0.1 and 0.02 cc/min) and different polymer concentrations (500, 2500, 4000 ppm). the results indicated that asphaltene precipitation was affected by the presence of...

synthetic water soluble acrylamide-based polymers have wide range of ap-plications  in  the  feld  of  soil  establishment  and  non-desertifcation.  in  this research, the acrylamide-based anionic polyelectrolytes were prepared by  solution polymerization. the polymerization was carried out using aibn as a radical initiator and at different degrees of anionic charges ranging between 10% and 30...

zirconium dioxide, commonly known as zirconia, is an interesting material and is receiving growing attention due to its excellent mechanical properties. the solid was characterized for surface area measurements, scanningelectron microscopy (sem), energy dispersive x-ray diffractometry (edx) and potentiometric titrations. surface titrations were carried out at the temperature range 303 to 323k i...

Surface charge density and distribution dependence of a nanochannel electro-osmotic flow was examined using a molecular dynamics (MD) model. Systems consisting of Na and Cl− ions in water confined between crystalline walls with varying negative charge on inner surfaces in an external electric field were investigated. At low surface charge densities, water flows as expected by common interpretat...

Multidielectric polyethylene is a material that is generally employed as insulation for  the HVDC isolations. In this paper, the influence of temperature on space charge dynamics has been studied, low-density polyethylene (LDPE) and Fluorinated Ethylene Propylene (FEP) sandwiched between two electrodes were subjected to voltage application of 5kV (14.3 kV/mm) for extended duration of time ...

Low-temperature single-crystal neutron and X-ray diffraction data were collected for bullvalene (Figure 1). X —N Fourier and multipole static deformation electron density maps were calculated and compared. Atomic mean-square-displacement parameters were analysed in the framework of the rigid-body motion model and the residual amplitudes (UOBS — t/TLS) were graphically interpreted. The prelimina...