Sentence examples for atom charge from inspiring English sources

Figure 6 Variation of the calculated atom charge of (8,0) and (5,5) BNNT.

Additionally, bond distance, interaction energy, and atom charge of polymer surrogates molecules in the hydrated state were calculated.

Atom charge was calculated by DFT method and active sites of TFs were identified respectively.

The following atom charge values in methane molecule were obtained: carbon atom −0.628204 Mulliken and hydrogen atom +0.157051 Mulliken.

When 3-D molecular descriptors are calculated, chemical structures should be optimized in advance to obtain 3-D coordinates or atom charge information.

For example, the misassignment of atom charge or bond-stereo would not be so critical for finding molecules similar to the recognized structure in a database.

The values of hydrogen and carbon atom charges in methane molecule were obtained [11] using the combination of Hartree Fock and Becke exchange with Lee Yang Parr correlation potential: B3LYP/6-31G B3LYP/6-31G.

Protein atom charges are obtained from CHARMM22 [42].

Thus, the oxygen and nitrogen in the different compounds have very different chemical reactivities, atom charges and abilities to form hydrogen bonds or electrostatic interactions.

The atom charges then represent the oxidation states.

The resulting atom charges then represent the oxidation state.