density functional calculations

About 12 item dissertation in line with density functional calculations query results,the following is 1 to 50(Search took 0.07 seconds)

Photocatalytic Water Splitting for Hydrogen Generation on KNbO₃Microcubes:a Combined Experimental and Theoretical Study,ZhangZuoZuo/Northeastern University,0/4
First-principles Study of Typical Boron-containing Functional Materials under High Pressure,FanJing/Jilin University,0/123
Study of the Photoinduced Dynamics of EDDT and Its Derivatives,ZhangWenFei/Zhejiang University of Technology,0/6
Theoretical Design of Species with the Planar Penta-and Hexa-coordinate Carbon,DuanYan/Shanxi University,0/88
Theoretical Study of the Mechanisms of Some Prototype Chemical Reactions Mediated by Cytochrome P450,WangYong/Dalian Institute of Chemical Physics,1/593
Theoretical Studies on the Colbat(Ⅲ) Complexes-DNA Interactions and Some Complexes Containing Planar Tetracoordinate Carbon Atoms,WuYanBo/Shanxi University,4/184
Synthesis, Separation, Structure and Derivation of Sm-endohedral Metallofullerenes,JiangAn/Zhejiang University,1/133
Structural Studies of Polymorphs of Pharmaceutical Compound Using Solid-State NMR Spectroscopy,LiuWei/Lanzhou University,0/161
Theoretical Studies on Nucleophilicity Parameters for π-Nucleophiles and the Mechanism of Native Chemical Ligation,WangChen/University of Science and Technology of China,0/63
Glycine molecule theory of electron transfer reactions,AiHongQi/Qufu Normal University,0/92
The study of the structure and electronic properties of the heterojunction SrTiO_3-GaAs (GaP),YangGuoLai/University of Electronic Science and Technology,0/101
Theoretical Study of the Reaction of ¹O₂ with Chlorophenols,NiuTao/Jiangnan University,0/84