Sentence examples for property calculations from inspiring English sources

kij has very clear effects on the calculating accuracy of an EOS in the property calculations of CO2-mixtures.

Counterions were removed, and the base structure was neutralized where possible (except for quaternary ammonium salts) in AP. 2D structures were converted to 3D using Schrodinger/LigPrep. 3D structures were used for property calculations in the three molecular modeling packages listed above, even though some property calculators require only the topological information.

Anti-plane property calculations are carried out for BaTiO3/CoFe2O4 composite.

All CCSD geometry optimizations were carried out using the Molpro 2012.1 software package66,67,68 while the EOM-CCSD property calculations were performed using GAMESS69,70.

In order to enhance the accuracy of the viscoelastic material property calculations, a pseudospectral analysis method was employed.

The thermodynamic property calculations were performed by using a thermodynamical model based on molecular theory (SAFT−γ).

Calculated logP values are indicated (calculated using the Molinspiration molecular property calculation services at www.molinspiration.com/cgi-bin/properties).

The change in p Ka between carbamylated and unmodified lysine residues and N-termini were calculated using Marvin (http://www.chemaxon.com/marvin/sketch/index.php), a widely available chemical visualization and property calculation tool (Marvin 14.7.7, 2014).

The physicochemical parameters and drug-likeness were computed employing the Molinspiration online property calculation toolkit and MolSoft software.

The flame model includes accurate transport property calculation for high-pressure conditions and a real-gas equation of state.

Equations of state have been widely used in the petroleum and chemical industries for thermodynamic property calculation.