This rationalizes the calculation of weights from the previous step: the less frequently observed class for a core or value is assigned a higher weight, which leads to a larger class contribution of the corresponding value or core of a compound, respectively.
The loss of affinity to Plasmodium falciparum PM4, which was experienced upon the move of the P1 substituent, was rationalized by the calculation of inhibitor protein binding affinities using the linear interaction energy method (LIE).
The sample size of this trial was determined by a well-rationalized calculation.
The conformational behaviour of the molecules has been rationalized by DFT calculations.
DFT calculations rationalized the light harvesting efficiency and charge separation of why DH-1 > DH-2.
The interfacial reactions in the composites with hBN interlayers can be rationalized from thermodynamic calculations.
The activation of the experimentally observed twinned martensite plates is rationalized by analytical calculations of resolved shear stress and mechanical interaction energy density.
The most stable tautomer present in all the compounds discussed in this paper, as well as the formation of hydrogen-bonded dimers or catemers, was established by X-ray crystallography and rationalized with theoretical calculations.
Experimental observations on adatom position, height, temperature clustering and Ostwald ripening, p- or n-doping, or the electronic configuration can be rationalized by present calculations, which deliver a solid theoretical ground from which experimental features can be interpreted and discussed.
Consistent with the idea that the H2 gas acted as a reactant, the changes in the properties of the ZrC film varied according to the concentration of the gas species, and this could be rationalized using thermodynamic calculations for the ZrCl4 CH4 Ar H2 system.
Electrochemical and chemical (using FeCl3) oxidation reactions of a series of eight N,N′-dialkylated soluble diketo-pyrrolo-pyrrole dyes (DPPs) substituted by electron donating and/or electron withdrawing groups were investigated electrochemically and by UV vis spectrometry and the results were rationalized by DFT calculations.
