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Manufacturing them requires elaborate calculations of geometry,advanced metallurgy, and knowledge of stress and tolerancesbeyond the capabilities of most nations.
Quantum chemical ab initio calculations of geometry and the principal values of 29Si NMR chemical shift tensor and the isotropic chemical shift confirmed our structural predictions that copolymers with polycyclic structure units are formed.
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Theoretical calculations of geometries, electronic structures, coordination complexion, and thermodynamic properties of the actinides are essential for understanding the separation mechanisms and relevant reactions.
A modified method sin2ψ* has been developed for GIXRD stress analysis with the calculation of geometry adapted real angles ψ*.
Density functional theory (DFT) calculations of optimal geometry, total and formation energies and electronic and vibrational properties of these clusters were performed, using GAMESS (US) program [26].
The AP-opt method effectively eliminated spin contamination errors from the BS-opt calculations of optimized geometry and energy of Aun O2 (n = 1, 2 and 13) model systems.
These two statements above are confirmed by the results of quantum chemical calculations of optimized geometry for adsorption complexes of the most representative Enoxil biomolecules -catechin, -epicatechin, gallic acid, and -catechin gallate) with silica surface (Fig. 2).
Figure 4 JC and JOC density plots together with conductance calculations of different geometries of the contact.
Density functional theory and time-dependent density functional theory calculations of the geometries, electronic structures and absorption spectra of the dyes before and after binding to titanium oxide were carried out.
However the conventional method of design and optimization, which is to repeat the process of modifying airfoil/wing geometry data based on the flow field calculation of initial geometry, is computationally intensive and time-costly.
A mathematical description of the underlying gas dynamics is given and equations for the calculation of pump geometry are derived.
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