“density functional”簡單造句，density functional造句子

This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.

Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.

Ordered microstructures assembled from the mixture of the ABC 3-miktoarm star terpolymers and the linear homopolymers have been investigated by using dynamic density functional theory.

The present experimental results and density functional theoretical analyses indicate that the effect of high reaction temperature and quickly ascending temperature speed on the final crystalline p…