Ab initio simulations of aqueous hydroxide are performed to study the structure and polarization of water molecules in the first solvation shell. Polarization is found to depend on the configuration of the hydrogen-bond (HB) donors. In the most common case of four HB donors, the dipole moment of water molecules is much larger than those in the first shell of monovalent ions. When there are only...

nanopartmles have been used as an approach to improve the pharmacodynamic and phannacokinetie propertiesof various drues. amino acids have been considered to be useful to make such nano particles because ofthocompatithe and biodegradable characteristic. the quantum mechanical method that was chosen to analyze inethio hexa peptide nano ring]. the structure of some peptide nanorrigs as well as th...

VI. REACTION MoMErcr AND ELECTRIc-CI~-.MICAL MECHANISM 1. Reaction Moments from Dielectric Data 2. Permanent and Induced Dipole Moments (a) Individual dipole moments (b) Total polarization (i) Induced moment (ii) Permanent moment (c) Form factors and g-factors 3. Reaction Moment and Equilibrium Constant (a) Non-polar polarizable spheres (b) Polar non-polarizable spheres (c) Polar polarizable sp...

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...

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 ...