Sentence examples for molecules were optimized from inspiring English sources

Similarly, both NO2 and O3 molecules were optimized initially.

As the first step, the structures of the molecules were optimized by means of quantum-chemistry and molecular mechanics approaches.

Chemical structure of these molecules were optimized with Density Functional Theory (DFT) utilizing the B3LYP with 6-31G∗ baset set.

Chemical structures of the molecules were optimized by employing Density Functional Theory and utilizing (B3LYP) with the 6-31G∗ baset set.

Geometries of all molecules were optimized at the semi-empirical level of the theory using AM1 Hamiltonian by MOPAC 6.0 computational package.

Experimental pKa values of more than 1000 organic acids, including phenols, aromatic carboxylic acids, aliphatic carboxylic acids and alcohols were selected, and all molecules were optimized using the semi-empirical AM1 Hamiltonian.

Two reaction routes were assumed for each model and the geometry of all molecules was optimized.

For theoretical study complete geometry of RL molecules was optimized at the DFT Dmol3 module, using DND basis set and the Perdew Wang local correlation density functional available in Material Studio 4.0 program.

In order to calculate the IET spectra, the molecules are optimized between two Au(111) surfaces.

First, the geometry of the selected molecule is optimized by the Opt WF atomic workflow.

In order to investigate the molecular interactions effect on a single DIP crystal, the perylene molecule extension of isolated DIP molecule was optimized.