chemical hardness () and absolute electronegativity () have important applications in chemistry. inthe conceptual density functional theory (dft), these concepts has been associated with electronicenergy and the relationship with ionization energy (i) and electron affinity (a) of these concepts hasbeen given. in this study, graphical method was used in order to see the relationship with the a...

We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encap...

A theory of the static electron polarizability of crystals whose energy spectrum is modified by quantizing magnetic fields is presented. The polarizability is strongly affected by nondissipative Hall currents induced by the presence of crossed electric and magnetic fields: these can even change its sign. Results are illustrated in detail for a two-dimensional square lattice. The polarizability ...

Selective control over Aβ production via γ-secretase modulators (GSM) is a promising strategy for treating Alzheimer's disease, yet the specific binding sites and mechanism of action GSMs remain unknown. Using recent cryo-electron microscopy structures substrate-bound we used two distinct methods to identify four potential pyridopyrazine-1,6-dione GSMs. We demonstrate site 4 formed between PS1-...

The topological partitioning of electronic properties approach at Hartree-Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow between the water monomers is most significant along the direction of the hydrogen bond. The molecular...

A diverse group of xenobiotics has a high binding affinity to the estrogen receptor (ER), suggesting that it can accommodate large variability in ligand structure. Relationships between xenobiotic structure, binding affinity, and estrogenic response have been suggested to be dependent on the conformational structures of the ligands. To explore the influence of conformational flexibility on ER b...

Chemical hardness () and absolute electronegativity () have important applications in chemistry. Inthe conceptual Density Functional theory (DFT), these concepts has been associated with electronicenergy and the relationship with ionization energy (I) and electron affinity (A) of these concepts hasbeen given. In this study, graphical method was used in order to see the relationship with the ato...

The newly adjusted energy-consistent nine-valence-electron pseudopotentials for K to Fr are used to calculate spectroscopic properties for the neutral and positively charged alkali dimers using coupled cluster and density functional theory. For the neutral dimers the static dipole polarizability was calculated. The coupled cluster results are all in excellent agreement with experimental values....

Specific binding sites for potassium, which may be components of the carriers for active transport for K in Chlorella, were characterized by their capacity to bind rubidium. A dense suspension was allowed to take up Rb(86) from a low concentration of Rb(86) and a high concentration of ions which saturate non-specific sites. The amount bound was derived from the increase in the external concentr...

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...