Sentence examples for mechanical calculations using from inspiring English sources

Detailed atomistic molecular models have been developed with the help of molecular mechanics and semi-empirical quantum mechanical calculations using Cerius and MOPAC V6.0 program packages and structural, volumetric, and mechanical properties, e.g. geometrical values, densities, have been calculated by simulations on these models.

Our calculated results of (sigma _text{fus}) and (D_text{fus}) are compared with the corresponding experimental data and with the full quantum mechanical calculations using the CCFULL code.

The Harvard Clean Energy Project infrastructure was employed through the IBM World Community Grid to carry out quantum mechanical calculations using density functional theory.

The results of the present study are compared to the full quantum mechanical calculations using the coupled-channel calculations (CC) using the computer code CCFULL [27] and with the available experimental data.

HOMO-LUMO of PAZ-Car-TPA and its mixture with CSA were analyzed by cyclic voltammetry and quantum mechanical calculations using Density Functional Theory method.

The experimental observations are supported by quantum mechanical calculations using a density functional theory approach, where molecular interactions between LiCl and model ether, urethane, and urea compounds are investigated.

We extracted a tetrahedral Cys4 zinc finger from a 0.9 Å crystal structure (Iwase et al., 2011), optimized its geometry with an explicit quantum mechanical calculation using the 6 31G** basis set (Schuchardt et al., 2007), then derived partial charges using RESP (Dupradeau et al., 2010).

First-principle calculations using quantum-mechanical density functional theory are carried out to study nitrogen incorporation in amorphous carbon, in which the structural models from liquid quench containing 64 atoms are introduced.

Possible approaches to overcome the challenges of adopting advanced property prediction techniques are discussed in the context of two case studies: the high-pressure removal of carbon dioxide from methane, in which the statistical associating fluid theory (SAFT) is used for design; the acceleration of a chemical reaction, in which quantum mechanical calculations are used.

Quantum mechanical calculations are used to predict gas, liquid, and solid heats of formation of energetic molecules.

Quantum mechanical calculations are used to study the interaction of water molecules with oxidized carbonaceous clusters, modeling soot primary particles emitted by aircraft engines.