Dye sensitized solar cells (DSSCs) are currently attracting widespread academic and commercial interest for the conversion of sunlight into electricity because of their low cost and high DSSCs are similar to natural photosynthesis in the initial processes involving in light-harvesting and charge separation. To gain a better understanding of the role of the sensitizer, particularly of its electr...

The observed V3 torsional barriers measured by microwave spectroscopy for nine methyl groups attached alpha to peptide bond linkages in five gas-phase biomimetics have been found to differ considerably from one molecule to the next and even depend on the position of substitution, being sensitive to structural changes at the other end of the peptide bond. In the search for an explanation for the...

Using a one-dimensional model, we explore the ability of machine learning to approximate the non-interacting kinetic energy density functional of diatomics. This nonlinear interpolation between Kohn-Sham reference calculations can (i) accurately dissociate a diatomic, (ii) be systematically improved with increased reference data and (iii) generate accurate self-consistent densities via a projec...

In this paper geometry optimization of two ionic complexes such as Cr042-Gly+1, and Mo042- Gly+I have been carried out at the HF and B3LYP levels oftheory with 6-31G* basis set in the gas phase. Moreover, chemical shift andnatural bond of orbital (NBO) of these compounds have been obtainedusing NMR and NBO methods. Finally, the obtained theoretical results werecompared with each other.

Ab initio computation is performed on the binuclear sandwich complexes, M2(?5-Sb5)2. Eclipsed and staggered conformations are generated due to ?5 mode of binding by Sb5- ligand with alkaline earth metals (Be Mg metals). The complexes thermodynamically stable at room temperature. electron density descriptors natural bond orbital (NBO) analysis confirmed covalent nature M-M bond. Both Be2(?5-Sb5)...