The best way to estimate ionization potentials (I) for confined atoms is by using the same Hamiltonian for the neutral and the corresponding hypothetical ionized atom. For this purpose, we have implemented the electron propagator to second order ( ) by using parallel programming techniques on graphic processing units (GPUs). These programming techniques exploit the GPUs for the evaluation of two-electron integrals, which is required for a self- consistent process and because of the reduction involved in the four-index integral transformation. As an example, we present results for confined helium, beryllium and neon atoms, and these are contrasted with previously reported results. Although Koopmans’ theorem provides good estimates for ionization potentials, it is evident that corrects these estimates. Unfortunately, the correction made by does not reveal a trend for confined atoms because in the case of certain confinement regions overestimates, whereas for other regions, underestimates the ionization potential. The orbital crossing between unoccupied orbitals is responsible for this behavior. In particular, if the lowest unoccupied atomic orbital (LUMO) crosses a virtual orbital, the difference will change its sign. Thus, approximation is required when the ionization potential is estimated for confined atoms.

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A relationship between chain graft density calculated by coarse‐grained simulation and the one obtained from experimental results is compared in the present work. Two slip additives for polypropylene films were studied, erucamide and stearyl erucamide. The diffusion equation (Fick's second law) was used to relate real‐time experimental results with coarse‐grained simulations and rendered slip additive surface density as a function of the coefficient of friction. The normalized surface density values obtained from the simulation showed a qualitative trend consistent with the experimentally observed results.

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Tautomerization of acetamiprid gives alternatives to search new pathways for its degradation in water.