Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations were done with the commonly used exchange-correlation functional B3LYP followed by a comprehensive analysis of the calculated highest-occupied and lowest-unoccupied Kohn-Sham orbital (HOMO and LUMO) e...

In this investigation, Ag@TiO2 nanocomposite was prepared by deposition of silver nanoclusters onto commercial TiO2 nanoparticles (known as P25 TiO2) via photodeposition technique as clean and simple photochemical route. The synthesized Ag@TiO2 nanocomposite was utilized in the fabrication of dye-sensitized solar cell (DSSC) chiefly because, compared ...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...

The investigation of the photoelectron-escape mechanism from GaAs cathodes with negative electron affinity requires the detection of very low energy electrons. We have built a novel, UHV-compatible, spectrometer where the photoelectrons are imaged by a homogeneous electric field onto a position-sensitive detector. The time-of-flight of each single emitted electron and its position on the detect...

The energy-dependent uptake of calcium by inverted membrane vesicles of Escherichia coli was investigated. Methods for preparation and storage of the vesicles were devised to allow for the maximal activity and stability of the calcium transport system. The pH and temperature optima for the reaction were observed to occur at pH 8.0 and 30”, respectively. The effects of various ions on the transp...

Rare-earth phosphate microspheres with unique structures were developed as affinity probes for the selective capture and tagging of phosphopeptides. Prickly REPO(4) (RE = Yb, Gd, Y) monodisperse microspheres, that have hollow structures, low densities, high specific surface areas, and large adsorptive capacities were prepared by an ion-exchange method. The elemental compositions and crystal str...

We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X̃(1)A1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron ...

that the yield of matrix-trapped excess electrons in D 2 0 is larger than in H20 and concluded that D 2 0 is less efficient in the initial electron localization (to yield the solvated electron) than HzO. Our results do not, however, answer the question whether a solvated electron represents the ground state of a cluster anion comprised of as few as 12 water molecules. The reason for this differ...

Chemical hardness (), absolute electronegativity (), and electrophilicity () have importantapplications in inorganic chemistry. These concepts are defined quantitatively as � � �� � ����,� � �� � ����, � � ������Where I is the ionization energy and A is the electron affinity. In thisstudy, graphical method was used to see the relation of electron configuration with chemicalhardness, absolute el...