Mostrando 221 - 240 Resultados de 907 Para Buscar '"Parres"', tiempo de consulta: 0.34s Limitar resultados
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    “…In this contribution, we have coupled electron localization function (ELF) ab initio data with the bond charge model developed by Parr in order to analyze solid state compressibility from first principles and moreover, to derive general trends and shed light upon superhard behavior.…”
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  19. 239
    “…To study electrophilic properties of these structures, local reactivity indices, such as Fukui (f(+)) and Parr (P(+)) functions, were calculated, and show the influence of the aromatic rings substituents on the reactivity of α,β-unsaturated ketones towards nucleophilic attack. …”
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  20. 240
    por Das, Mousumi
    Publicado 2018
    “…[Image: see text] The low-lying excited states of thiophene-based cyclic oligomer tetrathia[22]annulene[2,1,2,1] (TTA) are studied using the density matrix renormalization group technique within long-range Pariser–Parr–Pople (PPP) model Hamiltonian. The calculated lowest singlet dipole-allowed excited state S(1) (optical gap) is at 1.76 eV for TTA which is in very good agreement with experiment (1.6 eV), and therefore it is found to be promising in harvesting the visible to near-infrared region of the solar spectrum. …”
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