Sentence examples for mechanically calculated from inspiring English sources

The quantum mechanically calculated W1 and W2 reflect the warhead binding energy by modeling of the enzyme-inhibitor reaction core.

PAC-MAC and the competitive COSMO-RS model show comparable accuracy in the prediction of solvent activities, even though PAC-MAC only uses atomic point charges instead of a quantum mechanically calculated charge distribution.

Based on quantum mechanically calculated electron affinities and ionisation potentials of the stabilizer molecules, we discovered that if a molecule is to be considered for voltage stabilization use it has to have a specific combination of the ionisation potential and adiabatic electron affinity.

GAFF torsion parameters, when applied to post-translational modifications, were shown previously to be highly correlated with and reproduce the locations of local maxima/minima on the quantum mechanically calculated potential energy surface of key torsion angles, although their amplitudes needed refinement.

Considering the quantum coherence within the nanostructure, we include the degrees of freedom of the nanostructure and a single tunneling electron and solve the Schrödinger equation for the many-body states to obtain the scattering matrix in the Fock space from which both the transmission of the electron and the variation of the states in nanostructure can be full quantum-mechanically calculated.

Most studies plot the measured, or quantum-mechanically calculated, reaction coordinates of the H+ ion together with the locus of reaction coordinates derived from the valence sum rule, eq 64.

The stroke-volume variation (SVV) automatically calculated by the PiCCOplus monitor, was collected in the mechanically ventilated patients who were fully adapted to their ventilator and who did not exhibit cardiac arrhythmias.

In six ICU patients that were mechanically ventilated with Evita XL ventilators (Draeger, Lubeck, Germany), the mean IAP was automatically calculated as the geometrical mean (MIAP) via a balloon-tipped nasogastric tube connected to a CiMON monitor (Pulsion Medical Systems, Munich, Germany).

The rule known as Church's theorem or Church's thesis (proposed independently by Alan M. Turing) states that only recursive functions can be calculated mechanically and implies that arithmetic procedures cannot be used to decide the consistency of statements formulated in accordance with the laws of arithmetic.

This equation can be corrected by a factor F Z,W) depending on the daughter atomic number Z and electron energy W. The factor can be calculated quantum mechanically.

For this reason we have also directly calculated quantum mechanically the energetics for the formation of various polysulfides, starting from S8 and SH- as reactants, and have compared them with experiment in Table 6.