More specifically, additional descriptors of the surface characteristics are extracted from the surface points stored in Cavbase.
Consequently, we identify the oxygen vacancy formation energy as a descriptor for the surface reactivity of ceria in various oxygen environments.
Section "Face shape description" elaborates the extraction of two types of global highly structured and ordered descriptors of the facial surface.
These descriptors represent the inclinations of the surface passing through p w.r.t. the additional main axes n x and n y, respectively.
The quantum-chemical descriptor average of the sum of the surface minima values of the electrostatic potential (V− s,av) provided correct prediction of the KH of 7 PBDE but based on a low number of compounds (r = 0.929; Table S6; Xu et al., 2007).
This was shown when studying co-adsorption of various binary mixtures in porous Al2O3 and SiO2 supported catalysts.[ 24] The aim of the present work is to confirm theoretically that the ratio T1/ T2 can be used as a qualitative descriptor of surface affinity, and extend the measurement to provide a quantitative metric of the same.
They found that two descriptors were sufficient to predict NPs toxicity with high statistical significance, namely (Delta {text{H}}_{text{c}}^{text{f}}) descriptor, which is the enthalpy of formation of metal oxide nanocluster representing a fragment of the surface and, χc descriptor, which is the Mulliken's electronegativity of the cluster.
The four-descriptor model includes the surface area of hydrogen bond acceptors (si_vsa_acc), a descriptor derived from log P (ACDlog P-NO), accounting for the minimal charge at the most basic nitrogen atom (QMINN) and the atomic contributions to molar refractivity (GCUT_SMR_0).
There have been statistically significant changes from baseline in all optical quality descriptors of the corneal front surface for the three pupil sizes under analysis (P < 0.05, ANOVA with Bonferroni correction), the exception to this being secondary astigmatism for 3.0 mm pupil on day 7 and coma-like aberrations for 6.0 mm pupil on day 1 (P > 0.05).
The equation of the surface that separates the two classes in descriptor space is thus f x,θ) = 0.
