(UFF) radii53scaled by a factor of 1.1. The scaling factor depends on solvent, solute36, and the definition of atomic radii54,55. Examining the effects of the scaling factors, we found that the results with factor 1.1 fit well to the FIR spectrum at 4 K and can account for ...
The slope was then used as a scaling parameter to scale-up the OPT and MBJ data. After the data have been shifted, the MAE with respect to experiment was found to be 0.42 for MBJ, 0.69 for OPT, to compare with the MP result of 0.6. We also calculated the Spearman's coefficient (...
The relative errors of calculated roughness parameters do not exceed 29% (average 12%). The proposed procedure may improve the accuracy of the assumed friction factor between pile surface and soil for assessment of the pile shaft bearing capacity for various pile technologies and soil conditions....
Scaling factorWe confirmed how well the exchange–correlation functional vdW-DF2, with its non-local correlation part, describes the adsorption of CO on close-packed surfaces and clusters of Co, Ni, Cu, Ru, Rh, Pd, and Pt. The calculated adsorption energies are fairly close to the ...
we first fitted a linear equation for the OPT and MBJ data with respect to experiment. The slope was found to be 1.17 and 1.44 for MBJ and OPT, respectively. The slope was then used as a scaling parameter to scale-up the OPT and MBJ data. After the data have been shifted, the MAE...