21 research outputs found
The LIVES4IT Approach on Access to Documentation Resources, Education, Training and Research
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Time‐dependent density functional theory investigations on structural modification in carbazole‐based organic photosensitizers to improve electron injection in dye‐sensitized solar cell
No full textDNA binding studies of antibiotic drug cephalexin using spectroscopic and molecular docking techniques
No full textTheoretical investigation on reverse intersystem crossing from upper triplet to lowest singlet: A “hot exciton” path for blue fluorescent OLEDs
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Sistemele de Asistare a Deciziilor in Contextul Societatii Cunoasterii (Decision Support Systems in the Context of Knowledge Society)
No full textSpectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
No full textThe UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent
