Sentence examples for molecule using the from inspiring English sources

We generate an initial C84 fullerene molecule using the fullerene library available in the Nanotube Modeler 1.7.3 software [27].

This package was also used to further optimize the B12H6 molecule using the 6-311++G d 6-311++G det.

We have calculated the transmission through the PDI8-CN2 molecusingsing the NEGF method with a DFT calculation of the ground-state electron density.

To monitor this aspect we calculated 365 physicochemical properties for each small molecule using the Canvas program [30] from the Schrödinger suite.

Structure search may be performed by either drawing a molecule using the JSME Molecular Editor or entering a SMILES string as query input.

First-principles quantum-mechanical calculations have been performed on the stability and energetics of this molecule using the linear-scaling density-functional theory package onetep.

Conformational sampling was performed on all database molecules using the ConfGen search algorithm [37].

Firstly, through the structure preprocessing step (Standardization of molecules) using the default parameters, 1561 molecules were left.

The original OAK computes the similarity of two molecules using the sets of atoms augmented with their local neighborhood.

The protocols we have developed should greatly facilitate the isolation of new molecules using the fusion system.

By imaging the DNA and RNA molecules using the dynamic AFM, Keinberger et al. investigated the geometry and shape of the DNA molecule [11].