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Artículo
Surface structure of cubic aluminum oxide
(American Institute of Physics Publising LLC, 1994)
Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of γ-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in ...
Artículo
Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo study
(AIP Publishing, 1998-12)
We study the behavior of the reorganization energy for simple charge transfer reactions in mixtures of dipolar hard sphere fluids by Monte Carlo simulation. The static dielectric constants of the solvents are also obtained ...