نتایج جستجو برای: gaussian 03
تعداد نتایج: 107607 فیلتر نتایج به سال:
The existence of the three most massive clusters of galaxies observed so far at z > 0.5 is used to constrain the mass density parameter of the universe, Ω, and the amplitude of mass fluctuations, σ 8. We find Ω=0.2 −0.4 (95 %). We show that the existence of even the single most distant cluster at z=0.83, MS1054–03, with its large gravitational lensing mass, high temperature, and large velocity ...
In the present study, a theoretical study of 1,1-diaminohexaazidocyclotetraphophazene (DAHA) and its isomers has been performed, using quantum computational density functional theory (B3LYP and B3PW91 methods) with 6-31G* and 6-31G** basis sets implemented in Gaussian 03 program suite. Molecular structure and bonding, vibrational frequencies, Milliken population analysis, and natural bond orbit...
A novel reaction route was proposed from 5-hydroxymethylfuran-2carbaldehyde (HMFCA) to 2-hydroxy-5-methylene-2,5-dihydro-furan-2carbaldehyde (HMDFC) on the basis of the mechanism previously offered by Horvat, to account for the formation mechanism of levulinic acid. The probabilities of the two mechanisms were compared by Gaussian 03 software. It was found that the conversion from HMFCA to HMDF...
In texture classification modeling the full joint probability distribution of features is of questionable value. This paper demonstrates that marginal distributions of filter responses and marginal conditional distributions of intensity values over small neighborhoods are adequate to classify textures and can outperform methods using the joint distribution. The use of the Earth Mover’s Distance...
In subjects mismatched in the HLA alleles C*03:03/C*03:04 no allogeneic cytotoxic T-lymphocyte responses are detected in vitro. Hematopoietic stem cell transplantation (HSCT) with unrelated donors (UDs) showed no association between the HLA-C allele mismatches (CAMMs) and adverse outcomes; antigen mismatches at this and mismatches other HLA loci are deleterious. The absence of effect of the CAM...
We consider the problem of generating the three-term recursion coefficients of orthogonal polynomials for a weight function v(t) = r(t)w(t), obtained by modifying a given weight function w by a rational function r. Algorithms for the construction of the orthogonal polynomials for the new weight v in terms of those for the old weight w axe presented. All the methods are based on modified moments...
Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors. To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucle...
Four new methylmercury-selenoamino acid complexes were synthesized, including methylmercury-L-selenoglutathionate, methylmercury-D,L-selenopenicillaminate, and two methylmercury-L-selenomethioninate complexes (one via a Hg-Se bonding and the other Hg-N bonding). All the complexes were characterized by NMR ((1)H, (13)C, (77)Se and (199)Hg), FT-IR and mass spectra. Their molecular structures were...
In the present study 3-(2-Furyl) Propionicacid (C7H8O3) abbreviated as 32FPA which has biological applications had been investigated with Density functional theory calculations with Gaussian 03 software package. The FT-IR, FT-Raman, NMR spectra of the title compound was recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wave numbers were investigated with...
I present a novel parametric approach for estimating the likelihood of homogeneously textured images. I propose that the dependence between pixel features is usefully captured by estimating the joint intra-class variation of their marginal distributions. To support this claim I build a single multivariate Gaussian distribution for each class that estimates the joint variation of several margina...
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