Sentence examples for simulation of the molecule from inspiring English sources

Ab initio simulation of the molecule placed between the electrodes.

where A is a constant and β is a decay constant varying between 0.09 and 0.16 Å-1 for the oligothiophenes [28, 29]. Figure 11 shows an ab initio simulation of the molecule placed between the electrodes where the molecule orientation was performed with the software Gaussian 09.

This involves QM/MM dynamics simulations of the molecule in solution followed by interpolation of the spin interaction tensors and correlation time estimations (see the Supporting Information).

Figure 7 The results of the molecular dynamics simulation of the methane molecules escape from the nanocapsule.

The molecular structure of the TNB molecule is reported in Figure 2. Earlier simulations of the TNB molecule were performed in vacuo, meaning that no other substance (such as water) was included in the system.

As the coupling between two disks is spuriously overestimated in two-dimensional scalar calculations, we performed three-dimensional vectorial simulations of the photonic molecule device.

Molegro Virtual Docker (MVD 2011.4.3.0, Molegro ApS, Aarhus, Denmark) was used for docking simulations of the flexible molecule into the rigid target of both (α4 2 β2)3- and (α4 3 β2)2-TMD models.

Numerical simulation of the number of molecules for each of the two components in the system was carried out using the different methods discussed in the previous section with k1 = k2 = 10 (z = -20 τ) and X 0) = (100, 100)T.

The experimental TOF profiles (upper traces) are compared with simulated traces (lower traces) extracted from Monte-Carlo trajectory simulations of the decelerated molecules [44].

It is based on the simulation of the time behaviour of molecules in small volume increments of the reaction mass and permits the calculation of kinetics as well as different product distributions.

The simulation of the accumulation of ERC molecules indicates that factors other than ERC are more important in the aging process.