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Structural parameters, proton affinities and water adsorptions were obtained on the basis of the optimized geometrical structures.
These studies form the basis of the optimized design of a pixel-sensor for experimentation at the European XFEL.
The geometries of these molecules in ground-state as well as the electronic absorption properties on the basis of the optimized geometries were investigated by theoretical calculations.
The critical factors to control the enantioselectivity were investigated on the basis of the optimized structures of the reaction intermediate complexes.
The initial structure for evaluating the reaction intermediates of this asymmetric synthesis was constructed on the basis of the optimized ab initio transition state structure (MP2/6-31+G∗ MP2/6-31+G∗ lithium amide LiNH2 and propene oxide.
On the basis of the optimized divertor geometry, performance calculations are done with the help of ANSYS to assess the maximum power exhaust possible with this inertially cooled divertor row.
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Herein, the typical material pair Al-PTFE of TENG is taken as the example to study the mechanism of metal-polymer contact electrification via first-principles investigations and provide theoretical basis for the optimized design of TENG.
These results provide a basis for the optimized design of the ESM.
The results presented in this work provide a theoretical basis for the optimized design of the support system in coal laneways and the related safety assessments.
This work offers a basis for the optimized design, improved performance, and rational application of UAV.
On the basis of the respective optimized triplet geometry, the emissive wavelength is determined by the ΔSCF-DFT method.
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