193 research outputs found
Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory
The static dielectric response of C60, C180, C240, C540, C720, C960, C1500,
and C2160 fullerenes is characterized by an all-electron density-functional
method. First, the screened polarizabilities of C60, C180, C240, and C540, are
determined by the finite-field method using Gaussian basis set containing 35
basis functions per atom. In the second set of calculations, the unscreened
polarizabilities are calculated for fullerenes C60 through C2160 from the
self-consistent Kohn-Sham orbitals and eigen-values using the sum-over-states
method. The approximate screened polarizabilities, obtained by applying a
correction determined within linear response theory show excellent agreement
with the finite-field polarizabilities. The static dipole polarizability per
atom in C2160 is (4 Angstrom^3) three times larger than that in C60 (1.344
Angstrom^3). Our results reduce the uncertainty in various theoretical models
used previously to describe the dielectric response of fullerenes and show that
quantum size effects in polarizability are significantly smaller than
previously thought.Comment: RevTex, 3 figure
Static dipole polarizability of C70 fullerene
The electronic and vibrational contributions to the static dipole
polarizability of C70 fullerene are determined using the finite-field method
within the density functional formalism. Large polarized Gaussian basis sets
augmented with diffuse functions are used and the exchange-correlation effects
are described within the Perdew-Burke-Ernzerhof generalized gradient
approximation (PBE-GGA). The calculated polarizability of C70 is 103
Angstrom^3, in excellent agreement with the experimental value of 102
Angstrom^3, and is completely determined by the electronic part, vibrational
contribution being negligible. The ratio of polarizabilities of C70 and C60 is
1.26. The comparison of polarizability calculated with only local terms (LDA)
in the PBE functional to that obtained with PBE-GGA shows that LDA is
sufficient to determine the static dipole polarizability of C70.Comment: IOP style, 1 figur
Antidiabetic and nephroprotective effect of tectona grandis linn. In alloxan induced diabetes
In the present study, effect of ethanolic extract of bark of Tectona grandis Linn. (TG) was evaluated
using alloxan induced diabetes and associated renal complication. The diabetes was induced by
administration of alloxan to the rats at the dose of 140 mg/kg, i.p. TG was administered to diabetic
animals for six weeks and various biochemical parameters in blood and urine (plasma glucose, serum
albumin, total protein, and creatinine, urine total protein, urine albumin), tissue parameters
(cholesterol and triglyceride in kidney homogenate) and % change in body weight were evaluated
along with histopathological study. In present study diabetic animals treated with TG showed
significant reduction in the elevated level of plasma glucose (p<0.01) when compared with diabetic
control. While considering renal parameters, diabetic animals treated with TG showed significant
decrease in serum creatinine (p<0.05), urine albumin and urine total protein levels (p<0.01) and
significant increase in serum albumin, total protein and % change in body weight (p<0.01) when
compared with diabetic control. Diabetic control showed significant increase in total cholesterol and
triglyceride accumulation in kidney, while diabetic animals treated with TG showed significant
decrease in levels of total cholesterol (p<0.01) and triglyceride (p<0.05) in the kidney when compared
with diabetic control. Diabetic control showed significant mark of glomerulosclerosis and
hyalinization which occurs because of severe diabetic condition (diabetic nephropathy). Diabetic
groups treated with TG showed absence of the sclerotic lesions produced by diabetic condition. Hence,
the results obtained in the present study indicate that Tectona grandis has the potential to treat diabetes
mellitus and prevent the associated renal damage
DEVELOPMENT AND VALIDATION OF A STABILITY INDICATING RP-HPLC METHOD FOR THE DETERMINATION OF POTENTIAL DEGRADATION PRODUCTS OF DIFLUPREDNATE IN OPHTHALMIC EMULSION
Objective: The objective of the current study was to develop and validate a simple, robust, precise and accurate RP-HPLC (reverse phase-high performance liquid chromatography) method for the quantitative determination of potential degradation products of Difluprednate (DIFL) in the ophthalmic emulsion.Methods: Chromatographic separation was achieved on the YMC pack ODS-AQ (150× 4.6) mm, 3μm column with a mobile phase containing a gradient mixture of mobile phase A (0.02M Ammonium formate buffer pH 4.5 adjusted with formic acid) and Acetonitrile as mobile phase B, at flow rate of 1.5 ml/min and with UV detection at 240 nm.Results: The peak retention time of DIFL was found at about 17.2 min, the RRT of degradation product-1 (DP-1), degradation product-2 (DP-2), and degradation product-3 (DP-3), were found to be about 0.49, 0.65 and 0.79 respectively (calculated with respect to Difluprednate). Stress testing was performed in accordance with an ICH (international council for harmonisation) guideline Q1A (R2) [1]. The method was validated as per ICH guideline Q2 (R1)[2]. The calibration curve was found to be linear in the concentration range of 0.1 to 0.75 µg/ml for Difluprednate, DP-1, DP-2 and DP-3. The LOD (Limit of detection) was found to be 0.1µg/ml and LOQ (Limit of quantification) of 0.15µg/ml for Difluprednate, DP-1, DP-2 and DP-3 respectively. The recovery from LOQ to 150% was within 90-110%. The forced degradation data confirms the stability indicating the nature of the method.Conclusion: A simple, robust, precise and accurate RP-HPLC method for the quantitative determination of potential degradation products of Difluprednate in the ophthalmic emulsion was developed and validated.Â
The vibrational stability and electronic structure of B80 fullerene-like cage
We investigate the vibrational stability and the electronic structure of the
proposed icosahedral fullerene-like cage structure of B80 [Szwacki, Sadrzadeh,
and Yakobson, Phys. Rev. Lett. {\bf 98}, 166804 (2007)] by an all electron
density functional theory using polarized Gaussian basis functions containing
41 basis functions per atom. The vibrational analysis of B indicates
that the icosahedral structure is vibrationally unstable with 7 imaginary
frequencies. The equilibrium structure has symmetry and a {\em smaller}
gap of 0.96 eV between the highest occupied and lowest unoccupied molecular
orbital energy levels compared to the icosahedral structure. The static dipole
polarizability of B cage is 149 \AAA and the first ionization energy is
6.4 eV. The B cage has rather large electron affinity of 3 eV making it
useful candidate as electron acceptor if it is synthesized. The infra-red and
Raman spectra of the highly symmetric structure are characterized by a few
absorption peaks.Comment: RevTex, 4 figure
Reasoning About a Service-oriented Programming Paradigm
This paper is about a new way for programming distributed applications: the
service-oriented one. It is a concept paper based upon our experience in
developing a theory and a language for programming services. Both the
theoretical formalization and the language interpreter showed us the evidence
that a new programming paradigm exists. In this paper we illustrate the basic
features it is characterized by
Positron and positronium affinities in the work-formalism Hartree-Fock approximation
Positron binding to anions is investigated within the work formalism proposed
by Harbola and Sahni for the halide anions and the systems Li^- through O^-
excluding Be^- and N^-. The toal ground-state energies of the anion-positron
bound systems are empirically found to be an upper bound to the Hartree-Fock
energies. The computed expectation values as well as positron and positronium
affinities are in good agreement with their restricted Hartree-Fock
counterparts. Binding of a positron to neutral species is also investigated
using an iterative method.Comment: 12 pages, to appear in Physical Review
Full potential LAPW calculation of electron momentum density and related properties of Li
Electron momentum density and Compton profiles in Lithium along , and directions are calculated using Full-Potential Linear
Augmented Plane Wave basis within generalized gradient approximation. The
profiles have been corrected for correlations with Lam-Platzman formulation
using self-consistent charge density. The first and second derivatives of
Compton profiles are studied to investigate the Fermi surface breaks. Decent
agreement is observed between recent experimental and our calculated values.
Our values for the derivatives are found to be in better agreement with
experiments than earlier theoretical results. Two-photon momentum density and
one- and two-dimensional angular correlation of positron annihilation radiation
are also calculated within the same formalism and including the
electron-positron enhancement factor.Comment: 11 pages, 7 figures TO appear in Physical Review
- …