The torsion and spin-density-functional theory (SDFT) was given by adding torsion fields to the non-collinear magnetic system.

A density functional theory investigation of the electronic structure and ferroelectric phase transition of BaTiO_3 and PbTiO_3;

A density functional theory study of CO chemisorption on Pt (111);

Theoretical study of vibrational spectra of aliphatic polyamide by density functional theory;

A DFT study on potential high-energy compounds:H_2N_5MN_5H_2(M=Be,Mg,Ca,Zn,and Cd);

A DFT Study on the Adsorption and Dissociation of Cl_2 on CuCl(111) Surface;

A DFT Study on the Adsorption of NO on CuCr_2O_4(100) Surface;

20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory.

The method of B3LYP/ 6-31G* in density functional theory(DFT) was used to optimize the geometrical configuration and study the vibrational frequency of GaNm(m=2～7) and Ga2Nm(m=3～6) neutral and ion clusters.

1 studies the electronic structure of tetragonal HfO2 with the plane-wave ultrasoft pseudopotential technique based on the density functional theory(DFT).

Using the density functional theory(DFT),the reaction mechanism for the HNO+OH reaction was studied.

Molecular orbital calculations were performed at the density functional theory(DFT) B3LYP/6-31+G(d) level to investigate the conformations and properties of 3,4-dinitrofurazanfuroxan(DNTF).

By using the density functional theory(DFT),molecular mechanism((MM)) and pattern recognition methods,the structure-activity relationship of 34 novel 1,3,5-triazine derivatives were studied.