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The structural joining remains an essential challenge for the development of composite aerospace structures: every structural interconnection means a disturbance of an optimized structure resulting in an increase in overall structural weight.
The optimized structure stood out from the several feasible structures.
Optimized structure of the [Lys]-fullerene.
Frequency calculations at the optimized geometry were done to confirm the optimized structure to be at an energy minimum.
The picture on the right was the optimized structure and the original structure (inset).
Our MD-optimized structure is similar to the DFT-optimized dimer shown in Fig. 7 of [29].
The yellow backbone is the native structure, the red backbone is the best HSE optimized structure and the green backbone is the best CN optimized structure.
Vibrational frequencies were calculated for the final optimized structure using the BP86/LanL2DZ* level of theory.
The algorithm determines the quality of the hydrogen-bond network to produce an optimized structure.
Based on the electrostatic and geometric scoring functions, the algorithm then determines an optimized structure.
For the 1 : 1 Ins P 5 Mg complex, the optimized structure is shown in Fig. 11a.
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CEO of Professional Science Editing for Scientists @ prosciediting.com