Address data were extracted from Data Warehouse electronic medical records, and travel distance and time required for outpatient treatment were calculated via MapInfo and ACT Distance Calculator Package.
For each molecule from the training set, six sets of QM charges were calculated via the above-mentioned six QM charge calculation approaches.
Changes in expression were calculated via the ΔΔCt method.
The first hyperpolarizability of the chromophore were calculated via solvatochromic methods.
The coordinates of the atoms were calculated via the centroid of each segment in Fig. 5e.
Yield-sensitive cost positions were calculated via yield-related linear functions.
Green's functions were calculated via 3D finite-difference method (FDM) simulations.
During this step, atomic point charges were calculated via antechamber using AM1-BCC [17] method.
The micropore distributions were calculated via the Horvath-Kawazoe (HK) method.
The momentum and temperature fields were calculated via a finite-volume CFD code using the k−ε turbulence model.
XRD studies were carried out for all the samples, and crystallographic parameters (a, c, V) were calculated via Rietveld method.
