Sentence examples for molecule was optimized from inspiring English sources

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

The geometry of each molecule was optimized using the standard Tripos force field with the conjugate-gradient minimization to an energy change convergence criterion of 0.001 kcal/mol.

The water solvent molecule was optimized together with the main molecule.

The most stable molecular structure of the molecule was optimized using B3LYP method with cc-pVTZ basis set.

The ligand efficiency of the initial concept molecule was optimized with integrated SBDD and parallel chemistry approaches, resulting in a more attractive lead series.

Calculations to obtain final results employed the MO/MO basis-set combination B3LYP/cc-pVTZ B3LYP/3-21G. Only the central molecule was optimized, whereas the surrounding 16 asymmetric units were kept at fixed positions.

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

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.

Similarly, both NO2 and O3 molecules were optimized initially.

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