On the one hand there are direct calculations, so called ab initio methods, trying to determine the pKa value by quantum chemical or mechanical computation.
In the last decade it has become usual to work with so called big data problems where calculations are very heavy and accelerators and modern architectures are widely used.
Polarity errors could be caused by low S/N ratio at stations near nodal planes, so called 'mislocations', or structural heterogeneity, biasing calculation of azimuth and take off angle and aliasing effects (Scherbaum, 1994).
Polarity errors could be caused by a low S/N ratio at stations near nodal planes, so called 'misloca-tions', or structural heterogeneity, biasing calculation of azimuth and take off angle, and aliasing effects (Scherbaum, 1994).
The method is based on the assumption that the electronic charge density of a large system is the sum of contributions of individual atoms, so called charge density motifs, that are obtained from calculations of small prototype systems.
The implementation executes the tempo calculation in two steps: first, the so called "tatum" tempo is searched.
All image slices of the tumours were marked with so called regions of interest (ROI) which facilitated the software calculation of the tumour volume.
Combination of modern ssNMR (including DNP) and DFT calculations synthesize the most powerful approach (so called NMR crystallography) of structural research of catalysts which is demonstrated on several remarkable application examples on challenging nuclei.
Lee and Persson [70] studied the mechanism and strength of Li absorption in graphene with different thickness (layer numbers) using so called cluster expansion method and the density functional theory calculations.
To provide adjusted measures of association different from the hazard ratio, a simple strategy is going through the calculation of the predicted probabilities of event for an "average" subject, the so called "average covariate method".
Because of the special geometry of the magnetosphere, we introduce a second coordinate system, the so called M odel -coordinate systeM odel -coordinate isystem convenient for the following calculations.
