Sentence examples for calculation refers to from inspiring English sources
A 'crystal calculation' refers to a DFT-D optimisation of the crystal structure in which the crystal structure, comprising the molecular geometry, the molecular orientation and the unit cell dimensions were fully optimised.
In the following description of the solid state calculations a 'molecular' or 'gas phase' calculation refers to a DFT-D calculation of a single molecule in a unit cell which is large enough that a molecule does not interact with images of itself.
Sample size calculation refers to research question 1 (see above).
Note that the air exchange rate calculated from the model refers to the removal of SHS by ventilation and surface decay, while the CO2 calculation refers to human bioeffluent removal.
A protein dataset was established for the GB calculations (referred to as the GB dataset).
We present results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters.
The measured value for (|theta _{epsilon _{2}}|) is compared to the adopted value for (theta ) used for the presented strength calculations, refer to Table 5.
The calculations refer to an isolated molecule in the gas phase, while the experimental data are those for the molecule in the solid phase.
Figures 11a and 11b indicate that the value of the experimentally determined angle (|theta _{epsilon _{2}}|) in the middle of the shear span ((x=1800) and 5200 mm) correlates well with the adopted value of the angle (theta ) in the presented shear strength calculations, refer to Table 5.
Sample size calculations refer to a logRank statistic under α = 0.05 and β = 0.2 (80% power) under the assumptions of (a) an accrual time of 24 months, (b) a total study duration of 48 months, and (c) a drop-out rate of 12% (the latter based on experiences from previous studies).
For a more detailed description of normalization and further calculations refer to Methods S1. Results were analyzed using Illumina's BeadStudio software, version 3.1.3.0 and with R, version 2.10.0 [24].
