The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multiconfiguration self-consistent field followed by multireference configuration interaction methods that included up to 18 million configurations, in conjunction with rel...

the transformation of biochemical information into a physical or chemical signal is the basic idea behind a biosensor. the efficient detection of charged biomolecules by biosensor with appropriate device has caught tremendous research interest in the present decade. the present work is related to the simulation study of the performance of a functionalized surface of a biologically sensitive fie...

One influential parameter which mediates interactions between many types of molecules and biological membranes stems from the lumped contributions of the transmembrane potential, dipole potential and the difference in the surface potentials on both sides of a membrane. With relevance to cell physiology, such electrical features of a biomembrane are prone to undergoing changes as a result of int...

In this study, on the combination of chlorpromazine with two aromatic rings, halogens are attached to the rings, and changes in the angles and lengths of the ipsos are calculated. Calculations show that by changing the halogen based on the amount of electronegativity, the magnitude and variation of the angular lengths The lengths of the links also change in the following order. The angles of th...

The interactions of the polarization-induced dipole moments at each unit cell in InxGa12xN alloys have been studied using analytical electrostatic dipole energy calculations to determine their potential influence on local material composition. Clustering of In atoms along the @0001# direction and anticlustering of In in the ~0001! plane are shown to be energetically favorable. Comparisons of th...

We present a complete analysis of the electric dipole moment (EDM) of the ρ-meson induced by CP violating operators of dimension 4 and 5 within the QCD sum rules approach. The set of CP-odd operators includes the theta term and the electric and chromoelectric dipole moments of the three light quarks. We find that the ρ-meson EDM induced purely by the EDMs of quarks is smaller, but still in reas...

purpose: to evaluate the effect of vertical prism induced stress on binocular visual evoked potentials. methods: using checkerboard stimulus patterns in two spatial frequencies (sfs) of 0.48 cpd as a low sf and 2.18 cpd as a moderate sf reversing with temporal frequency of 4 hz, the effect of increasing visual stress using vertical prisms of 0, 1, 2 and 3 prism diopters on binocular visual evok...

the ultraviolet-visible (uv) spectra of toluene, ortho-bromo and para-bromo toluene in different solvents have been studied. the electric dipole moments and polarizabilities in the molecular excited electronic states were determined. it was found that the electric dipole moments for the excited states (µ*) and the ground states (µ) of these compounds are equal, and the change in dipole moment i...

The electric field distribution at boundaries of cell membranes consists of diffuse part of the electrical double layer and the potential drop over the polar area generally attributed to dipole effects. This report focuses on the molecular nature of dipole components of boundary potential and its relation to bilayer structure as it follows from different experimental approaches and molecular dy...