(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 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....
vdW-DF2 functionalCO adsorptionTransition metalsVibrational frequenciesScaling factorWe confirmed how well the exchange鈥揷orrelation 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 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 (...