The sequential QM/MM methodology is used to describe the solvent effects on the electronic absorption spectra of organic molecules in solution. The structure of the liquid is generated by Monte Carlo computer simulation. Configurations composed by the solute and several solvent molecules are selected for a posteriori quantum mechanical calculations of the spectra. Situations are considered wher...

Solvatochromic shifts of the electronic states of a chromophore can be used as a measure of solute-solvent interactions. The shifts of the electronic states of a model organic chromophore, p-nitroaniline (pNA), embedded in solvents with different polarities (water, 1,4-dioxane, and cyclohexane) are studied using a hybrid quantum mechanics/molecular-mechanics-type technique in which the chromoph...

We investigate the usefulness of a frozen-density embedding scheme within density-functional theory [J. Phys. Chem. 97, 8050 (1993)] for the calculation of solvatochromic shifts. The frozen-density calculations, particularly of excitation energies have two clear advantages over the standard supermolecule calculations: (i) calculations for much larger systems are feasible, since the time-consumi...

Herein, we utilized carbon nanodots (R-CNDs) for the electrochemical detection of estrogens in tap and natural water samples simulated effluents from Swedish waste treatment plants (WWTPs). R-CNDs were prepared 2-aminophenol by solvothermal synthesis used as a modifier chitosan-based selective membranes. The data obtained atomic force microscopy transmission electron suggest spherical morpholog...

Four novel azo disperse dyes based on 1-4-bromobenzyl-4-phenylpiperazine were synthesized in two steps, using alkylation and azo coupling reactions. Chemical structure of the dyes was characterized and confirmed by the Ultraviolet Visible UV-Visible, Fourrier Transform Infrared FT-IR, Proton Nuclear Magnetic Resonance 1H NMR and Carbon Nuclear Magnetic Resonance 13C NMR analyses. The solvatochr...

A variety of physicochemical properties and several hydrogen-bond donors have been used to define methods build scales aiming at measuring the acceptance solvents. There is a great deal confusion in these methods. Solvatochromic, solvatocalorimetric, solvatovibrational, 19 F solvatomagnetic comparison are critically reviewed. Only two methods, solvatocalorimetric ones, able yield reliable solve...

— Various model parameter calculation equations of RF CMOS inductors are compared. The calculation equations are using as variables either Y, Z-parameters or S-parameters. Results are based on on-wafer RF S-parameter measurements of a 3.75 turn spiral inductor fabricated in AMIS 0.7 μm CMOS DM1P n-well technology. Results obtained with calculation equations for a differentially driven inductor ...