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Mostrando ítems 11-15 de 15
Artículo
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(American Institute of Physics Publising LLC, 1999)
The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the basis of a well-defined property (that of the bare ion or its hydrate) is reexamined considering ...
Artículo
Artículo
Origin of the vibrational shift of CO chemisorbed on Pt(111)
(American Institute of Physics Publising LLC, 1995)
Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been obtained for a CO-Pt4 cluster model simulating the atop interaction of CO on Pt(111). The origin of the ...
Artículo
Optical absorption and nonradiative decay mechanism of E′ center in silica
(American Physical Society, 1998)
We report ab initio configuration interaction calculations on the optical transitions of the E′ center, a hole trapped at an oxygen vacancy, ( - O)3Si• +(O - )3, in silica. We found two competing excitation mechanisms: (1) ...
Artículo
Molecular-dynamics simulations of liquid aluminum oxide
(American Physical Society, 1998)
The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based on molecular-dynamics simulations in the microcanonical ensemble of liquid aluminum oxide. The ...