Dissertation　

About 192 item dissertation in line with Density functional theory (DFT) query results,the following is 1 to 50(Search took 0.089 seconds)

  1. First Principles Investigation of the Adsorption on Boron-or Nitrogen-doped Carbon Nanotube and Graphene,YaoJie/Huazhong University of Science and Technology,0/31
  2. The Hydrogen Storage Properties of Metal Hydrides R3ZNH5(R=K, Rb,Cs) and Effect of Co-Doped NABH4:First-principle Calculations,LiJia/Beijing University of Chemical Technology,0/34
  3. Several kinds of Cabbeen complexes and contains the theory of structure and properties of planar four coordinate carbon with,LiFeiFei/Shaanxi Normal University,0/63
  4. Quantum Chemical Study of AlnS2±Clusters and Molecular Mechanics Parameters Calculation of Phosphotungstic Acid,YangLiJun/Shanxi Normal University,0/0
  5. Study of multi-component of biological assembly theory nucleotide,GongWeiJuan/Shandong Normal University,0/0
  6. Theoretical Study on the Interaction of Cyclodextrin with Organic Small-molecules,ChenJingJing/Xiangtan University,0/73
  7. High oxidation states of Re (V) study on the mechanism of catalysis of organic reactions,GuPiao/Nanjing Normal University,0/15
  8. Study on the Reaction Mechanism of Trichlormethylsilane Disproportionation Catalyzed by AlCl3/ZSM-5,LiMin/East China Jiaotong University,0/5
  9. Using the First-principles to Analysis the Atomic Doping Methods for Opening Graphene Band Gap,GuanXiaoMin/East China University of Science and Technology,0/71
  10. Research on Surface Doped Tungsten Oxide Gas-sensing Mechanism,WangWeiDan/Tianjin University,0/133
  11. Density Functional Theory Study on the Doped Carrier Transport Materials,JieXiaoDong/Taiyuan University of Technology,0/40
  12. The Mechanism of Photo-electricity Properties for the Passivation of GroupⅣ-ⅥQuantum Dots,XiongWei/Zhejiang University,0/76
  13. Desity Functional Theory Study of Iron and Manganese Oxides Solid and Surface Adsorption of NO_x,ZhangXuXu/South China University of Technology,0/183
  14. Toxicity(-lgEC50) Measurement of Fluorobenzene Derivants Against Vibrio Qinghaiensis（Q67） and Their2D,3D-OSAR Study,ZhaoHuiMing/Jiangxi University of Technology,0/33
  15. Electronic Structures and Optical Properties of Metal(Cu,Ag,Au):MgF2Crystal,ZhangZhiYu/Taiyuan University of Technology,0/45
  16. First-principle Study on the Structure and Properties of the Pt-alloy Clusters and Monolayer Anatase TiO2（001） Nanosheet,YangXing/Jiangsu University of Science and Technology,0/47
  17. Theoretical Studies of the Acidity of Cation-exchanged Y and Its Adsorption Desulfurization,WangLingTao/Liaoning University of Petroleum \u0026 Chemical Technology,0/78
  18. Quantum Chemical Study on Structure and Properties of Heterocyclic Aromatic Energetic Compound,ZhuJiaPing/University of North,0/83
  19. Study on the Phthalate Contaminants in Food Package by Raman and Surface Enhancement Raman Spectroscopy,JiLiJun/Jiangnan University,0/130
  20. Theoretical study of transition metal hydrogenation reaction Ru (Ⅱ)-N compounds catalyzed ester,MengXueMei/Qufu Normal University,0/18
  21. DFT Study on the Mechanisms of Cyclization Catalyzed by Siver and Platinum Complexes,LiuShen/Southwestern University,0/37
  22. Theoretical Study on Coupling Reaction of Carbon Dioxide with Benzylidenecyclopropane Mediated by Nickel(0) Complexes,TianLiChun/Shanxi Normal University,0/13
  23. DFT Study on the Catalytic Mechanisms of Transition Metal Copper Catalyst and the Roles of Solvent DMF,YuanBinFang/Southwestern University,0/19
  24. Theoretical study on free radical catalyzed alkene asymmetric organic small molecular cyclization reaction,WangZuo/Shandong Normal University,0/10
  25. Acetonitrile Hydrogenation Reaction on Pt(111) Surface: a Density Function Theory Study,HanXinYan/University of North,0/26
  26. Reaction Mechanism in Gas Phase of Theoretical Study on the Transition-metal Sufide Cations with COS,YangShu/Yunnan University,0/10
  27. A Density Functional Theoretical Study of the Spin Forbidden Reactivity of the Activation of NH3and Circularly Catalyzed N2O/CO Molecules by Lanthanides Transition Metal in the Gas-phase,MaWeiPeng/Northwest Normal University,0/21
  28. Theoretical Study for the Reaction of N12o （x1Σ+） with Co （1Σ+） Catalyzed by IrOn+（n=1,2） and the Oxidization Reaction of Nh3Catalyzed by Fe+in the Presence of N2O and O2,NianJingZuo/Northwest Normal University,0/33
  29. Theoretical Investigation on the Reaction Mechanism of Domino Reaction Catalyzed by Cu(Ⅰ),WangLei/Sichuan Normal University,0/49
  30. Theoretical Studies of the Catalytic Mechanism of the Glutamate Decarboxylase and Adenosine2503Methyltransferase,WangChunLing/Shandong University,0/44
  31. DFT Study on the Mechanisms of Catalytic Alkynes Reactions Catalyzed by Copper, Silver and Palladum Complexes,JiangLiuSheng/Southwestern University,0/19
  32. Study on the Mechanism of Reforming between Ethane and Supercritical Carbon Dioxide over Ni-based Catalysts,LongWei/East China Jiaotong University,0/38
  33. Theoretical Study on the Reaction Mechanism of Hydroformylation and Cycloaddition Reaction Catalyzed by Several Transition Metals,MengQingXi/Southwestern University,0/76
  34. Theoretical Study on a Seriers of Calixarene Compounds Molecular Recognition and Supramolecular Devices,XiaYong/Xiangtan University,0/3
  35. Theoretical Studies on the Electronic Structures and Spectroscopic Properties of Rhenium and Iridium Complexes,ZhangZuoZuo/Shanxi Normal University,0/116
  36. Theoretical Study on the Recognition of a Series of Crown Ethers Compounds for the Alkali Metal Ions,ZhangZuo/Xiangtan University,0/15
  37. Structure and Stability of Al_mS_n/Al_mS_n~±clusters,ZhaoGuoXiang/Shanxi Normal University,0/8
  38. Synthesis, Characterization, and Properties of Rhenium(Ⅰ) Complexes with Phenanthroline Derivatives,WangJieXiu/Jiangxi University of science and technology,0/20
  39. Raman Spectroscopy Study of Cyclobutane Pyrimidine Dimmer,ZhangBaoMei/Southwest Jiaotong University,0/22
  40. Theoretical Study on the Doping Influence Upon the Geometries and Electronic Properties of Conducting Polymer Chains,ChenChunXiang/Southwestern University,0/29
  41. Structure-activity Relationship Studies on Polyhydroxylated Xanthones,QuRuiJuan/Nanjing University,0/68
  42. Structures, Properties and Role of Anion Effect of Azolylterpyridine Complexes with Two-photon Absorption,ZhouFeiXia/Anhui University,0/75
  43. Studies on the Reaction Mechanisms of Singlet Oxygen Damage to2’-deoxyguanosine and8-oxo-deoxyguanosine,HanGuoWei/Zhengzhou University,0/25
  44. DFT Study on the Mechanisms of the Michael Addition Reaction of Aldehydes and Nitrostyrene,ZhouZuo/Southwestern University,0/7
  45. The Theoretical Study on the Electronic Structures and Nonlinear Optical Properties of Lindqvist-and Wells-Dawson-type Polyoxometalates,CongSha/Northeast Normal University,0/25
  46. A Density Functional Theory Study of the Spin-forbidden Reactivity of the Activation of C2H4by Transition Metal,WangCuiLan/Northwest Normal University,0/33
  47. The DFT Study on C-C and C-H Bond Activated by Transition Metal,LaMaoJi/Northwest Normal University,0/63
  48. Theoretical Study on the Mechanisms for Important C-H Activation and Hydrogen Atom Transfer Reactions,HuoRuiPing/Jilin University,0/195
  49. Theoretical Investigations on Structures and Properties of B-H and B-Au Binary Clusters,BaiHui/Shanxi University,0/48
  50. Theoretical Studies on the Healing Mechanism of Defects in Graphene,WangChong/Jilin University,0/133

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