Sentence examples for molecular modeling density from inspiring English sources

The effect of oxygen plasma treatment on multi-walled carbon nanotubes (MWCNTs) surfaces towards controlled tuning of their electrodonor properties (gauged by the work function) was investigated experimentally (X-ray diffraction, Raman spectroscopy, thermogravimetry, transmission electron microscopy, X-ray photoelectron spectroscopy) and by molecular modeling (Density Functional Theory).

A molecular modeling study using density functional theory was carried out in order to get an insight of the thermodynamics and mechanisms for NH3 evolution during the reaction of hydrogen with nitrogen containing carbonaceous materials using pyridinic nitrogen species as a model.

Molecular modeling based upon the density functional theory (DFT) indicated that hydrogen bond interactions may take place between sulfone oxygen groups with NH groups of the PBI.

The derivation of molecular models from spatial density data generated by X-ray crystallography or electron microscopy is an active field of research.

Combining our results with molecular modeling explains how high C3b densities may facilitate intermolecular interactions that only occur on target surfaces.

In this work we propose possible mechanisms with details at molecular level that account for the formation of methane at the zigzag edge through elementary steps using molecular modeling within the framework of the density functional theory.

Computational chemistry and molecular modeling studies.

and GAMESS [4, 5] molecular modeling programs.

From molecular modeling to 3D printing, my open-source Linux-based toolchain is considerably lengthy.

Molecular modeling supports this interpretation.

Molecular modeling supports this proposal.