Recent application of the Frozen-Density Embedding Theory based continuum model of the solvent, which is used for calculating solvatochromic shifts in the UV/Vis range, are reviewed. In this model, the solvent is represented as a non-uniform continuum taking into account both the statistical nature of the solvent and specific solute-solvent interactions. It offers, therefore, a computationally ...

Solvent-less organic fluids are a new class of functional soft materials. Here the available fluid matrix makes it equally competitive with the solvent assisted systems. In this Perspective, the ways in which organic fluids challenge the established and accepted paradigms is highlighted. In general, fundamental properties such as photoisomerization, energy/electron transfer, photon upconversion...

electric arc furnace dust (eafd) of ferromanganese production units, in the form of slurry, contains tar, alkalies, manganese, zinc, iron, silica, calcium, aluminum and other elements. a hydrometallurgical route based on solvent extraction technique was investigated for selective separation of manganese from the dust. leaching of the eafd resulted in an aqueous feed containing 4 g/l of manganes...

the present work concerns on the investigation of the role of polyethylene glycols (pegs) as masking agent for amelioration of extraction-separation of la(iii), eu(iii) and er(iii) ions by the acidic extractant bis(2-ethylhexyl)phosphoric acid (dehpa). the studied solvent extraction system is based on the combination of chelating effect of dehpa in the organic phase on the one hand, and the bin...

It has been shown that the relative effect of aminopterin on tumor and host, expressed quanti tatively as the specificity of action of the drug, may be altered by the manner in which the drug is employed (2-4). Two of the procedures reported increased the antileukemic specificity of action of aminopterin. (a) Delayed treatment with citrovorum factor (CF): At equal cost in drug dose mortality, a...

2014 The energies of surface quantum levels of inversion layers in [0001] planes at the surface of tellurium, calculated from Shubnikov de Haas measurements, are compared with theoretical values obtained with the assumption of a triangular surface potential well. In the experimental concentration range, results are explained by the existence of a single sub-band, separated in two levels due to ...

The exchange of energy for an inviscid gravity current which is released from a lock and then propagates over a horizontal boundary is considered. Attention is focused on effects due to stratification in the ambient. The investigation uses both a one-layer shallow-water model and Navier–Stokes finite-difference simulations. There is good agreement between these two approaches for the energy of ...

a theoretical density functional theory (dft) study was performed on a series of the neutral n-phenylthiourea substituents (p-oc2h5, p-ch3, m-ch3, h, p-cl, p-br, m-cl, and p-no2) as the sensor of acetate and fluoride anions. the hydrogen bond character was analyzed as a scale of the sensing activity. it was confirmed that hydrogen bond between the p-no2 derivatives of n-phenylthiourea and fluor...

in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...

the formation constants of the species formed in the systems h+ + mo(vi) + histidine and h+ +histidine have been determined at different aqueous solutions of methanol (0 - 45 % v/v) at 25 °c andconstant ionic strength (0.1 mol dm-3 sodium perchlorate), using a combination of spectrophotometricand potentiometric techniques. the composition of the complex species was determined by thecontinuous v...