Sentence examples for interaction calculations from inspiring English sources

In this study several quantum chemical methods and basis sets are evaluated and compared in the Hp-π interaction calculations.

In the Hp-π interaction calculations by using DFT method B3LYP only take cpu-time few minutes.

Careful selection of appropriable methods for the Hp-π interaction calculations is the first step of the Hp-π study.

The beam-wave interaction calculations, power and frequency growth estimation are performed by using PIC code MAGIC.

This is an obvious disadvantage of the FEM modeling approach, since the prediction of roughness growth requires a very large number of repetitious wheel/rail interaction calculations.

The direct interaction calculations predict lowered forming temperatures for Mg 0.7at.%Sc, Mg 0.4at.%K and Mg 0.6at.%Na of approximately 250 °C.

In the case of external interaction calculation, the interactions have to be defined in the comment block of an input file in mol2 format.

It is hard to avoid time delay effect under the framework of LBM according to the analysis, and this may lead to inaccurate results in fluid-structure interaction calculation using LBM under certain conditions, which deserve more attention.

Aside from the interface interaction calculation within mixed cells, each material is treated independently and the governing constitutive laws solved using a conservative finite volume discretisation based upon the solution of Riemann problems to determine the numerical fluxes.

Duan et al. numerically investigate the flow-induced vibration of planar elastic tube bundle based on a two-way fluid structure interaction calculation, and draw the conclusion that the vibration of out-of-plane is the main vibration form with the typically sinusoidal behavior and that the vibration balance position and amplitude are susceptible to the fluid velocity.

Finally it must be emphasized that the absorption spectra of lanthanide complexes can be predicted with great accuracy by the combined use of semiempirical Sparkle/AM1 and INDO/S-CIS as long as the largest possible excitation window is used in the configuration interaction calculation.