The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

A comprehensive theoretical study was carried out on a series of aryldimesityl borane (DMB) derivatives using Density Functional theory. Optimized geometries and electronic parameters like electron affinity, reorganization energy, frontiers molecular contours, polarizability and hyperpolarizability have been calculated by employing B3PW91/6-311++G (d, p) level of theory. Our results show that t...

Using measured cross-sections and polarizability data, an empirical scaling law is extracted for the electron collision single-ionization cross-section maxima of neutral atoms. We found that cross sections scale linearly with target’s static polarizability. confirm this observation using our present three-body classical trajectory Monte Carlo simulations.

This work aims to experimentally determine the polarizability of confined electron in CdSe quantum dots (QD). The dielectric response of uncharged and charged CdSe quantum dots (3.2 and 6.3 nm) has been measured using terahertz time-domain spectroscopy in the frequency range of 2.0-7.0 THz. A strong coupling between the surface plasmon and surface phonons appears upon charging the QDs. The abso...

Conducting AFM measurements on self-assemblies of platinum nanoparticles including polyoxometalates show that the polarizability molecules is a key parameter to consider electron transport.

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 morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. Using a simple approximation, we develop an electronic structure theory that combines a new local correlation energy (based on Monte Carlo calculations applied to the homogeneous electron gas) and a ...

A comparison between an analytical calculation of the polarizability of a mesoscopic interacting system in the random phase approximation and numerical exact diagonalization results is presented. While for weak interactions the analytical calculation fits the numerical results rather well, deviations appear for stronger interactions. This is the result of the appearance of intermediate range co...

We calculate the electronic polarizability in the superconducting state near extremum vectors ~ Q0 of the Fermi surface. A pole appears in the polarizability at frequencies ω near the superconducting gap 2∆ which leads to a sharp peak at ω just below 2∆ in the lattice vibrations near ~ Q0. A second order transition to a charge density wave state below the superconducting transition is shown to ...