Sentence examples for calculations of model from inspiring English sources

Optimal molecular geometry and the barrier to internal phenyl rotation were obtained from ab initio molecular orbital calculations of model compounds of poly p-phenylene benzobisthiazole).

DFT calculations of model compounds (pyrene, cellobiose and peryelene tetracarboxylic dianhydride (PTCDA)) were compared with experimental results to confirm the validity of the calculation method used.

For hydrogenation reactions, results from ultra-high vacuum (UHV) experiments and density functional theory (DFT) calculations of model surfaces typically show strong correlation with reactor evaluations of the corresponding supported catalysts.

To gain insight on how peptide-substrates could interact with the enzyme we employed docking calculations of model peptides into the homology model of ERAP1.

Calculations of model prediction error on the training data indicated little or no improvement in model performance when more predictor variables are included, i.e. models with all predictor variables (full), or built stepwise (step).

However, there are some trends common to all individual geometries from calculations of model system M7.

The structure and approximations of the numerical models, the calculation of model parameters on the basis of its own test results are detailed.

During the calculation of model based expression signal values, array and probe outliers were interrogated and image spikes were treated as signal outliers.

AUC requires calculation of model sensitivity and specificity at different values of the ratio of patients who die to those who survive (the cut off value).

Multiple approaches have recently been developed for parameter estimation and calculation of model likelihoods based on the joint AFS from two or more populations.

During the calculation of model based expression signal values, array and probe outliers are interrogated and images spike are treated as signal outliers.