Sentence examples for molecular calculations from inspiring English sources

The conformational deformation energy was calculated from molecular calculations of the energy difference between a molecule optimised in the solid state and in the gas phase.

Molecular calculations were carried out with the ORCA package [7].

All molecular calculations were carried out by HyperChem 7.51 software package.

Molecular calculations were also used to provide evidence for the spacing between interacting groups within the molecular lattice.

Typically unit cells with dimensions of over 23 Å were needed to ensure convergence of the molecular calculations.

Molecular calculations of the optical properties of DAET interpret intriguing experimental observations and predict photochemical or photophysical properties.

Molecular orbital calculations and DFT calculations of IR spectra support the experimental results.

It was the first time GPUs had been used for either distributed computing or major molecular dynamics calculations.

Molecular volumes calculations of FPP and FPP analogues were performed using the volume calculation script from Schrodinger, version 9.3.

The corresponding changes of the free energy were calculated by a protocol consisting of FoldX and molecular dynamics calculations.

Hückel molecular orbital calculations.