phospholipids are important for the biological lipid and are commonly used in biophysical studies.a quantumcalculation for two phospholipids dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acidwere performed using the abinitio software. geometry optimization structures were obtained at rhf level using3-21g, 6-31g*. these basis sets were used to understanding the effects of envir...

The ligand-centered mixed-valence (LCMV) properties of two supramolecular complexes are reported: triangular prisms of the form ([Re(CO)3]2X)3-mu,mu',mu' '-[tPyTz]2, where X is 2,2'-bisbenzimidazolate (1) or a pair of benzylthiols (2), and tPyTz is tri-(4-pyridyl)-1,3,5-triazine. Cyclic voltammetry demonstrates that the redox-accessible bridging ligands, tPyTz, are reduced in sequential, one-el...

to investigation non-bonded interaction of the [cuf4]2- complex inside nanoring, we focus on the single wall boron-nitride b18n18 nanoring. thus, the geometry of b18n18 nanoring has been optimized by b3lyp method with epr-ii basis set and geometry of the [cuf4]2- complex has been optimized at b3lyp method with def2-tzvp basis set and stuttgart rsc 1997 effective core potential. also electronic ...

Density functional theory (DFT) molecular dynamics simulations of a thin (approximately 15 A) water film on NaCl(001) have been performed, with the aim of understanding the structural and dynamic properties of this important interfacial water system. The interaction of the water film with the surface orders the water molecules in the immediate vicinity of the interface. This is reflected by osc...

We estimate contributions of the goldstino supermultiplet to the electric dipole moment (EDM) in the case that the SUSY breaking scale ΛS is of order the TeV scale. We found that such contributions can saturate the experimental bound if ΛS is close to the soft mass scale. We also discuss EDM in the gaugino mediated scenario on the warped geometry as an example of models with the TeV-scale SUSY ...

This paper presents an exact solution for the free energy of linear solvation of a dipolar solute in an arbitrary dielectric material with a microscopic spectrum of polarization fluctuations. The solution is given in terms of wave vector-dependent longitudinal and transverse structure factors of the polarization fluctuations in the pure dielectric. Good agreement with computer simulations of di...

A commonly accepted mechanism of generating baryon asymmetry in the minimal supersymmetric standard model ~MSSM! depends on the CP violating relative phase between the gaugino mass and the Higgsino m term. The direct constraint on this phase comes from the limit of electric dipole moments ~EDM’s! of various light fermions. To avoid such a constraint, a scheme which assumes that the first two ge...

Several investigations have correlated the shape of the molecular vibrational potential surface with the properties of the relaxation of the molecular electronic charge distribution on vibration [l, 21. In this communication we look at the contribution tc the intensity of i&a-red absorption bands from this source by calculating that part of the dipole moment due to the relaxation of the electro...