Density functional theory - Globe Thesis

Keyword [Density functional theory] Result: 41 - 60 \| Page: 3 of 10
41.	Theoretical Study On The Nitroaromatics' QSAR And Toxic Mechanism
42.	Molecular Design Of High Energy Density Materials (HEDM)-Cyclic Nitramines
43.	Experimental And Theoretical Studies On The Thermal Stability Of Nitrates
44.	Theoretical Investigation On The Direct Amination And Hydroxylation Of Benzene Catalyzed By Vanadium-Based Catalysts
45.	Theoretical Study On Non-classical Thiophene And Molecular Design Of Organic Conductor
46.	First-Principles Study Of Molecular Symmetry And Chirality: Carbyne Knots And Amino Acids
47.	Coal Adsorption To Oxygen Molecules Mechanism Research
48.	Study On The Adsorption Removal Of SO₂ And NO_x From Flue Gas With Industrial Semi-Cokes
49.	Computational Quantum Chemical Investigation On Heterospin System Consisting Of Metal(Ⅱ) Ion And Aminoxyl Radicals By Using Broken Symmetry Approach And Density Functional Theory
50.	Theoretical Study On Magnetic Properties Of The 3d-Transition-metal-substituted Polyoxometalates Using The DFT-BS Method
51.	Theoretical Study Of Electronic Properties In Keggin-type Polyoxometalate Derivatives
52.	Quantum Chemistry Study On The Reactions Of Light Hydrocarbons Conversion Over Cation-Exchanged Zeolites
53.	Density Functional Study Of The Fullerene Derivatives Nanomaterials
54.	Theoretical Studies On Radical Cyclization Reactions
55.	Lattice Stability And Thermal Properties Of Metals From First Principles
56.	Theoretical Study On The Structure And Properties Of Several Materials
57.	Theoretical Studies Of Low-dimensional Metal Oxide Nanomaterials: Atomic Structures And Electronic Properties
58.	The Theoretical Study On The Corrosion-resistance Of Iron-based Alloy
59.	Theoretical Study Of The Oxidative Dehydrogenation And Deep Oxidation Of Light Alkanes Over The V₂O₅(001) Surface
60.	Theoretical Investigation Of The Topologic Structures Of The Medium Sized Silicon Clusters And Their Properties
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