Artículos de revistas: Recent submissions
Now showing items 1341-1360 of 4968
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(2002)It is shown that the topological analysis of the electron localization function (ELF), a measure of the local Pauli repulsion, is a useful tool to describe the bonding nature of transition structures of simple pericyclic ...
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(2002)For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" ...
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(2002)The cladistic relationships between Schizanthus species, based primarily on morphology, and chemical characters when available are presented. In this investigation we did not find supporting evidence for the theories ...
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(2002)The Claisen rearrangement of allyl phenyl ether, allyl phenylamine, and allyl phenyl thioether, together with the family of H, CH3, OCH3, Cl, F, and CN, meta-substituted molecules, is studied within a density functional ...
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(2002)Regional electrophilicity at the active sites of the reagents involved in polar Diels-Alder processes may be described on a quantitative basis using an extension of the global electrophilicity index recently introduced by ...
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(2002)The global electrophilicity power, ω, of a series of dienes and dienophiles commonly used in Diels-Alder reactions may be conveniently classified within a unique relative scale. Useful information about the polarity of ...
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(Elsevier, 2002)The FT-IR and Raman spectra in the solid state, the reflection-absorption IR spectra (RAIRS) and the surface enhanced IR (SEIR) and surface enhanced Raman spectra (SERS) of the Ni(II) (trans-7,14-dimethyl-5,12,-diphenyl- ...
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(Elsevier, 2002)A complete assignment of the infrared spectra of the title macrocycles was carried out on the basis of well-documented references and a normal coordinate analysis based on a simplified molecular model. The structure of the ...
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(Academic Press Inc., 2002)The neural crest is a unique cell population induced at the lateral border of the neural plate. Neural crest is not produced at the anterior border of the neural plate, which is fated to become forebrain. Here, the roles ...
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(2002)We have extended the modified formalism of Sheng, Xing, and Wang [J. Phys.: Condens. Matter 11 L299 (1999)] to allow the calculation of the conductivity of a thin metallic film bounded by a rough fractal surface. We utilized ...
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(2002)The molecular mechanisms for the cycloaddition reactions of four low activated 1,3-butadiene systems (1,3-butadiene, (E)-1,3-pentadiene, (Z)-1,3-pentadiene, and 4-methyl-1,3-pentadiene) with dimethyl acetylenedicarboxylate ...
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(2002)A comparative study between a relative experimental scale of electrophilicity and a theoretical absolute scale based on electronic reactivity indexes is presented. The theoretical scale correctly predicts the experimental ...
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(2002)The intramolecular proton-transfer reactions in some thiooxalic acid derivatives HY - C(=O)-C(=S)-XH, (1) X=O, Y=O; (2) X=O, Y=S; (3) X=S, Y=S, have been studied in the gas-phase at the B3LYP/6-311+G(d,p) level of theory. ...
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Vascular reactivity in intrapulmonary arteries of chicken embryos during transition to ex ovo life (2002)The present study aimed to characterize pulmonary vascular reactivity in the chicken embryo from the last stage of prenatal development and throughout the perinatal period. Isolated intrapulmonary arteries from noninternally ...
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(2002)It is shown that information theory concepts based on the Shanon entropy are useful to define indices yielding a quantitative measure of spin polarization. Numerical results for the ground state of all the atoms from He ...
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(2002)The stability, refolding, and assembly properties of FtsZ cell division proteins from Methanococcus jannaschii and Escherichia coli have been investigated. Their guanidinium chloride unfolding has been studied by circular ...
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(2002)Protein kinase CK2 (also known as casein kinase 2) has catalytic (α, α′) and regulatory (β) subunits. The role of carboxyl amino acids in positions from 324 to 328 was studied for Xenopus laevis CK2α. Deletions and mutations ...
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(2002)The exact mechanism of cell death in neurodegenerative diseases remains obscure, although there is evidence that their pathogenesis may involve the formation of free radicals originating from the oxidative metabolism of ...
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(Academic Press Inc., 2002)We report here the identification and characterization of a novel gene (AUTS2) that spans the 7q11.2 breakpoint in a monozygotic twin pair concordant for autism and a t(7;20) (q11.2; p11.2) translocation. AUTS2 is 1.2 Mb ...
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(2002)This study evaluated the antioxidant defense system of the rat kidney following chronic exposure to red wine rich in flavonols. Both ethanol and antioxidant non-alcoholic wine components, mainly polyphenols, could contribute ...