We study the Euclidean two-point correlation function Gq(x) of the topological charge density in QCD. A general statement based on reflection positivity tells us that Gq(x) < 0 for x 6= 0. On the other hand the topological susceptibility χq = ∫ dxGq(x) is a positive quantity. This indicates that Gq(x) developes a positive contact term at x = 0, that contributes to the determination of the physi...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Treatment of PS II particles with either 1 m NaCl or alkaline Tris (1 m , pH 8.4) caused a considerable decrease in the average net negative surface charge density, concomitant with de­ pletion of the extrinsic 17, 24 and 33 kDa proteins of the oxygen evolving complex from the membranes. The partial recovery of the values for surface charge in both NaCland Tris-treated membranes was registered ...

We introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of the density components onto neighbouring atomic sites. The resulting local multipole-derived charges (LMDCs) are well-defined, do not require ...

Doxorubicin (trade name Adriamycin, abbreviated DOX) is a well-known anthracyclic chemotherapeutic used in treating a variety of cancers including acute leukemia, lymphoma, multiple myeloma, and a range of stomach, lung, bladder, bone, breast, and ovarian cancers. The purpose of the present work is to study electronic structure, partial charge distribution and interaction energy of DOX under di...

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Based on the {S+, I-} pathway, the concentration of surfactant and surface charge density of silanolate groups control the phase transition from lamellar, to hexagonal through cubic form. The high surface charge density of silanolate groups was observed for the lamellar phase. With decrease of molar concentration of surfactant on the gel, the yield of...

Polyvinyl chloride supported silver molybdate composite material is used to develop by solution casting method. This membrane was characterized by various instrumental techniques such as Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA) and scanning electron microscopy (SEM) analyses. These characterizations are used to understand the functional groups,thermal sta...

Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP densit...