the structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. for a collection of 23 selected bn isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. the changes of standard enthalpies for ionization reactions and electron affinityreac...

The chemical property of methyl groups that renders them indispensable to biomolecules is their hydrophobicity. Quantum mechanical studies undertaken here to understand the effect of point substitutions on potassium (K-) channels illustrate quantitatively how methyl-induced polarization also contributes to biomolecular function. K- channels regulate transmembrane salt concentration gradients by...

Recent precise parity-violating electron scattering experiments on $^{48}$Ca (CREX) and $^{208}$Pb (PREX-II) provide a new insight the formation of neutron skin in nuclei. Within energy density functional (EDF) framework, we investigate implications CREX PREX-II data nuclear matter symmetry isovector properties finite nuclei: thickness dipole polarizability. The weak-charge form factors from ar...

P-glycoprotein (Pgp/ABCB1) both accounts for multidrug resistance (MDR) in chemotherapy and contributes to reduce oral bioavailability and brain distribution of drugs. Flavonoids, reported as potent Pgp inhibitors, are able to bind to the cytosolic ATP-binding site and a vicinal hydrophobic pocket. In order to explore the interaction forces governing the affinity of flavonoids towards Pgp, the ...

2014 The trajectories of neutral polarizable particles are curved by an inhomogeneous electric field. This provides a variety of methods for measuring the polarizability (03B1) of neutrals. Amongst these methods, field electron microscopy seems to have been impaired so far by a lack of precision, despite its broad potentialities. The threedimensional properties of the trajectories of polarizabl...

We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of p...

The delta-function potential model and its application to the calculations of bond region as well as nonbond region electron contributions to the parallel component and bond perpendicular component are briefly surveyed. The L E W I S L A N G M U I R octet rule modified by LINNETT as a doublequartet of electrons is employed. The calculations of bond and molecular polarizabilities have been made ...

In this work, we perform fully relativistic benchmark calculations of polarizabilities ( ), ionization potentials (IP), and electron affinities (EA) of element 115 and its lighter homologue, Bi. These properties are important for prediction of adsorption enthalpy (!Hads) of the two elements on inert surfaces. Knowledge of !Hads is required in order to guarantee the transport of the newly produc...