966 resultados para Yi li (Title)


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Resumen basado en el de la publicaci??n. Monogr??fico con el t??tulo: 'Cinema i literatura'

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Resumen tomado de la publicación

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Resumen basado en el de la publicaci??n

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Møller-Plesset (MP2) and Becke-3-Lee-Yang-Parr (B3LYP) calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X- and X+ hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error (BSSE) in all the complexes (1-5), using the full counterpoise method, yielding small BSSE values for the 6-311 + G(3df,2p) basis set used. The interaction energies calculated ranged from medium to strong hydrogen-bonding systems (1-3) and strong electrostatic interactions (4 and 5). The molecular interactions have been characterized using the atoms in molecules theory (AIM), and by the analysis of the vibrational frequencies. The minima on the BSSE-counterpoise corrected potential-energy surface (PES) have been determined as described by S. Simón, M. Duran, and J. J. Dannenberg, and the results were compared with the uncorrected PES

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Comentari al llibre de Yi-Fu Tuan, 'Escapismo : formas de evasión en el mundo actual', publicat l'any 2003 per Península. Obra on es reflexiona i es planteja les relacions entre Natura i Cultura