density functional theory (DFT) - Globe Thesis

Keyword [density functional theory (DFT)] Result: 21 - 40 \| Page: 2 of 10
21.	Design And Synthesis, Catalytic Performance And Computer Simulation Of Layered Double Hydroxides
22.	First-Principles Study On The Structures And Properties Of Perovskite Manganese Oxides
23.	The Theoretical Study On Structures And Stabilities Of Derivatives Of Smaller Fullerenes And Quasi-Fullerenes
24.	Experimental And Theoretical Studies On Thermal Hazards Of Toluene Nitrations
25.	Theoretical Investigations On The Electronic Structures And Properties Of Several Heterocyclic Molecules
26.	Theoretical Studies Of Surfactant On QSPR, Interfacial Adsorption And Self-Assembly
27.	Synthesis, Properties Of Short-wavelength Cyanine Dyes As Well As Their Application In Biomedical Areas
28.	Theoretical Study On Several Transition-metal Complexes Catalyzed Reactions Of Carbon Dioxide With Epoxides
29.	Theoretical Study On Redox And Nonlinear Optical Properties Of Lindqvist-type And Bowl-shaped Vanadate Derivatives
30.	Theoretical Studies On Transition Metal Mediated Organic Reactions
31.	Theoretical Studies Of The Physical Properties Of Some Novel Materials
32.	Studies On The Fragmentation Mechanisms Of Electron-Impact And Electrospray Ionization Organic Mass Spectrometry By Quantum Chemistry
33.	Study On Surface / Interface Band Regulation And Phase Structure Regulation Of Heusler Ferromagnetic Alloy With High Curie Temperature By Density Functional Theory
34.	Research On Of Dendrimer The Theory
35.	Graphene And Their Theoretical Research, The Nature Of The Electronic Structure Of Doped
36.	Preparation And Performances Of MnO_x -CeO₂ Composite Oxide Nanospheres Via Supercritical Antisolvent Process
37.	Theoretical Studies On The Electronic Structures And Spectroscopic Properties Of Rhenium And Iridium Complexes
38.	Theoretical Study On The Reaction Mechanism Of Hydroformylation And Cycloaddition Reaction Catalyzed By Several Transition Metals
39.	Theoretical Study On The Bimolecular Nucleophilic Substitution Reaction At Nitrogen
40.	A Hybrid Cylindrical Model For Characterization Of MCM-41 By The GCMC Method And Density Functional Theory
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