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This is an important factor in control of EL in molecular junctions.We introduce a mean-field theoretical framework for generalizing isotropic pair potentials to anisotropic shapes. This method is suitable for generating pair potentials that can be used in both Monte Carlo and molecular dynamics simulations. We demonstrate the application of this theory by deriving a Lennard-Jones (LJ)-like potential for arbitrary geometries along with a Weeks-Chandler-Anderson-like repulsive variant, showing that the resulting potentials behave very simi
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