A recent improvement in the design of dyesensitized solar cells has been the combination of lightabsorbing, electron-donating, and electron-withdrawing groups within the same sensitizer molecule. This dye architecture has proven to increase the energy conversion efficiency of the cells, leading to record efficiency values. Here we investigate a zinc(II)-porphyrin-based dye with triphenylamine d...

in a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. it is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. the solitonic states are furtherdecomposed to the ca...

Supramolecular self-assembly at surfaces is one of the most exciting and active fields in Surface Science today. Applications can take advantage of two key properties: (i) versatile pattern formation over a broad length scale and (ii) tunability of electronic structure and transport properties, as well as frontier orbital alignment. It provides a new frontier for Chemical Physics as it uniquely...

The geometric structures, electronic and molecular properties of the novel ionic paramagnetic ruthenium(III) complex-bis[1-butyl-2-(diphenylphosphanyl)-3-methylimidazolium]tetrachloridoruthenium(III) hexafluorophosphate, which was synthesized experimentally very recently, are investigated by means of first-principles calculations. The molecular structures consistent with the experiment were obt...

Synthesis of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide (APHT) was attempted. Elemental analysis and NMR spectra were used to ascertain its formation. Torsional potential energy scans for all five rotating bonds made get approximate dihedral angles. UV–Vis measured APHT methylene)-N-methylhydrazinecarbothioamide (APMHT). Their anticancer activity determined experimentally, huma...

A variety of accelerated weathering techniques have been developed and utilized over the last 40 years of coatings research in an effort to predict "real" weatherability of all coating systems in a short period of time. 1•4 Accurate predictive capabilities have obvious practical benefits because coating warranties are based upon real performance. New resins and new coating systems must go throu...

The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. ground state geometry, frontier molecular orbital (FMO), photoelectric properties reorganization energies a...

The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT (B3LYP)/6-31G(d,p) method basis set. molecular descriptors are chosen polarizability, dipole moment, frontier orbital energy, volume, ionization potential, electron affinity, electronegativity, hardness, softness, electrophilic index, molar refract...