DFT calculations - Globe Thesis

Keyword [DFT calculations] Result: 1 - 20 \| Page: 1 of 6
1.	Theoretic Studies On The Isomerization And The Proton Transfer Of The Intramolecular Conjoint N/O (or N)
2.	Quantum Theoretical Studies On The Excited State And Spectroscopic Properties Of Transition Metal Complexes: Os Complexes
3.	Catalytic Activity Of Transition Metal Schiff Base Complexes: A Quantum Chemistry Study
4.	Theoretical Study On The Model Compounds Of Metalloenzymes
5.	Application Of Density Functional Theory
6.	Theoretical Study On Selective Hydrogenation Of Chloronitrobenzene Over Nobel Metal Catalysts
7.	Theoretical Study Of The Formation Mechanism Of PCDD/Fs From Chlorophenol Precursors
8.	The Study On Synthesis And Structural Characterization Of New Complexes With Acylhydarzidate Molecules
9.	The Structural Characterizations And DFT Calculations Of Fullerenes And Endohedral Fulleneres
10.	First-principles Study On The Interface Of SiC_f/Ti Composite
11.	Theoretical Studies On Several Chemical Reactions Catalyzed By Transition Metals And Ionic Liquids
12.	DFT Calculations Of Crystal-field Parameters Of The Lanthanide Ions In The LaCl₃Crystal
13.	Al_nPt Clusters And CO Oxidation On The Al₁₂X （X=Ni, Pd, Pt,Ti,Zr） Clusters
14.	Theoretical Investigations On Structures And Properties Of Organic Disulfide Cathode Materials
15.	Synthesis, Characterizations And Quantum Chemistry Calculation Of Coordination Compounds With Nitrogen Heterocycle As Ligands
16.	Functional Ruthenium Polypyridyl Complexes Impact On The Stability Of Triplex RNA
17.	Structure Of Nitrogen-inclusive Graphene And Synergistic Reaction Mechanism Study On Its Metal Supported Catalysts
18.	Density Functional Theory (DFT) Calculations For The Structure Of Active Oxides
19.	Theoretical Investigation On The Mechanism Of Ferrocenecarboxaldehyde-catalyzed Direct β-Alkylation Of 1-phenylethanol With Benzyl Alcohol
20.	Bimetallic Ruthenium Complexes Bridged By Substituent Phenylenes And Extended Polyene:Spectroelectrochemical And Computational Studies
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